Supplementary Information 1

Critical Assessment of contribution from Indian Publications: the role of in silico

designing methods leading to drugs or drug-like compounds using Text based mining &

associationPawan Kumar, Gourab Das and Indira Ghosh*

School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India

*Corresponding author; Email: indira0654@gmail.com

2-Keyword and 3-Keyword file creation:

2-Keyword file is created which includes only computational bioinformatics related terms. The terms are collected from the computational drug discovery dictionary (van de Waterbeemd et al., 1997; Martin et al., 2016), words from the tables (Leelananda and Lindert, 2016; Song et al., 2009) and some are selected after manually going through the papers (Tanrikulu and Schneider, 2008; Wilson and Lill, 2011; Njogu et al., 2016; Zhang et al., 2017; Taft et al., 2008; Oprea and Matter, 2004). In addition, a few missing words (list shown below) are also included. The 2-Keyword file also includes redundant names used in literature for comprehensive selections. After clustering the all redundant names, a total of 250 selected terms emerged.

The third file, 3-Keyword.txt is created only exclusive for medicinal chemistry related terms built using the same method (discuss above) to seek additional information at the end. The terms are extracted from the medicinal chemistry dictionary (Ganellin et al., 1998;Buckle et al., 2013). This file includes 256 terms with redundant names.

List of inclusions during curation of the Keyword files :

Missing words included in the 1-Keyword.txt file areStructure-activity relationships, drug mechanisms of action, Ab initio modeling, H-Bonding, Alignment, Structure alignment, analogs synthesized, analogues designed, Biological Assay, Screening Assay, Combinatorial Chemistry library, Comparative Modeling, Compound Collection, Compound library, Small Molecule Library, Molecular Interaction Fields, screening protocol, in silico screening, Novel target, potential target, promising target, putative targets, target site, Target Selection, Target Validation, Target identification, multi drug resistance, New drug, New chemical, New molecule, pharmaceutical, pharmaceutical industry, pharmaceutical profiling, pharmaceutically tractable, Preclinical investigations, preclinical research, preclinical studies, preclinical testing, preclinical development, preclinical drug evaluations, protein ligand interaction, protein-ligand interaction, protein inhibitor interaction, protein-inhibitor interaction, quantum-chemistry, quantum descriptor, quantum mechanical, quantum molecular descriptor, Sensitivity, Structural homologue, Toxicity, Toxic chemical, Toxic, Cell based screening, Structural diversity.

Missing words included in the 2-Keyword.txt file are Ab initio modeling, H-Bonding, Alignment, Structure alignment, analogs synthesized, analogues designed, Biological Assay, Screening Assay, Combinatorial Chemistry library, Comparative Modeling, Molecular Interaction Fields, screening protocol, in silico screening, Novel target, potential target, promising target, putative targets, target site, Target Selection, Target Validation, Target identification, quantum-chemistry, quantum descriptor, quantum mechanical, quantum molecular descriptor, Sensitivity, Structural homologue, Toxicity, Toxic chemical, Toxic, Cell based screening, Structural diversity.

Method indeatils for calculation of Overlaps amongst the three set of Keyword:

1-Keyword , 2-Keyword & 3-Keywords derived from Drig design terms, Computational Biology & Bioinformatics driven terms & Medicinal chemistry associated terms are collected in these files after carefully grouping all the redundant terms together. All the clustered redundent terms are first splitted based on “|” and arranged in different files. 1-Keyword file has maximum number of individual terms (1514) followed by 2-Keyword (753) and 3-Keyword has only 557 individual terms.

Perl based regular expression

To ensure exact matching, for each word/phrase (which are separated by “|” operator) boundaries have been incorporated too. It is expected and evident that none of the publications are free from punctuations and special characters. So using Perl regex, matching lines can be easily found for the query with special characters. Technically, Perl regex uses recursive backtracking search approach for finding and matching complex patterns(Friedl, 2002).

Method for classification of disease types :

There are 22 major categories of diseases according to WHO (WHO, 2010) and disorders in the 10th revision of ICD which has been downloaded from Kyoto Encyclopedia of Genes and Genomes (KEGG) (http://www.genome.jp/kegg-bin/get_htext?br08403.keg) database (Kanehisa et al., 2017). From each class of disease redundancy, stop words and general biological words (like bacteria, infection, parasite etc.) have been removed to retain only disease related terms and grouped using “|” separator for further analysis. Each group has been searched in the filtered publications to count the availability of terms in the records.

S1-Table 1: 1-Keyword Unigram for India and World data. Table is sorted by India Unigram score

Term Normalized Unigram Score*

Term name India World 90-95

World 96-00

World 01-05

World 06-10

World 11-15

Activity 0.154 0.135 0.136 0.127 0.116 0.113

Dru(g|gs) 0.109 0.065 0.066 0.068 0.068 0.073

In vitro|In-vitro|In vivo|In-vivo 0.086 0.09 0.092 0.082 0.075 0.074

Dose|Dose ratio|Dose response curve 0.065 0.07 0.065 0.055 0.047 0.044

Enzyme|Enzyme induction 0.051 0.049 0.046 0.039 0.031 0.027

Efficacy|vivo efficacy 0.049 0.026 0.032 0.037 0.04 0.044

Toxicity|Toxic chemical|Toxic|Toxin|Toxicokinetics 0.048 0.029 0.029 0.03 0.028 0.029

Assay 0.047 0.034 0.036 0.035 0.033 0.034

Acute 0.045 0.051 0.052 0.051 0.049 0.049

Bacteria|Bacterial 0.043 0.026 0.028 0.03 0.031 0.033

Inhibito(r|rs) 0.038 0.04 0.05 0.053 0.048 0.045

Exposure 0.037 0.036 0.039 0.039 0.039 0.041

Targe(t|ts)|Targeted drug delivery 0.037 0.023 0.034 0.046 0.056 0.067

Recepto(r|rs) 0.035 0.073 0.083 0.079 0.07 0.063

Membrane 0.033 0.049 0.046 0.04 0.034 0.03

Distribution|Distribution metabolism and pharmacokinetics|DMPK 0.032 0.04 0.039 0.038 0.037 0.037

Plasma|Plasma concentratio(n|ns) 0.032 0.053 0.047 0.041 0.036 0.033

Sensitivity|Sensitivity analysis|Sensitivity of a two-class model 0.032 0.033 0.036 0.036 0.038 0.04

Absorption|Adsorption 0.031 0.013 0.013 0.016 0.017 0.017

Lead|Lead discovery|Lead identificatio(n|ns)|Lead-identificatio(n|ns) 0.031 0.019 0.024 0.028 0.031 0.034

Metabolism|Metabolit(e|es)|Metabolome 0.028 0.036 0.033 0.031 0.03 0.033

Activation 0.027 0.044 0.057 0.059 0.055 0.051

Screening|Screening cascade|Screening librar(y|ies) 0.026 0.016 0.02 0.023 0.025 0.028

Virtual Screening 0.026 0.016 0.02 0.023 0.025 0.028

Virus 0.026 0.035 0.034 0.03 0.027 0.027

Glutathione 0.024 0.006 0.007 0.007 0.006 0.006

Ligan(d|ds)|Ligand Based Design|Ligand-based design|substrate based drug discovery|substrate-based drug discovery|Ligand-based drug design

0.023 0.014 0.02 0.023 0.023 0.02

Antige(n|ns) 0.022 0.04 0.035 0.027 0.022 0.019

Cluster|Cluster analysis|cluster centroid|Classification 0.021 0.015 0.017 0.021 0.024 0.027

Systemic|systems biology 0.021 0.021 0.022 0.022 0.023 0.023

Nuclear Magnetic Resonance|NMR 0.02 0.008 0.009 0.01 0.01 0.01

Antibody|Antibody-Drug Conjugate|Bivalent Antibody|Monoclonal Antibody|Polyclonal antibodi(e|es)

0.019 0.041 0.034 0.025 0.02 0.018

Formulation|Formulation Science 0.019 0.003 0.004 0.005 0.005 0.006

Apoptosis 0.018 0.003 0.016 0.023 0.022 0.022

Phopholipidosis|Phosphatase|Phospholipas(e|es)|Phospholipi(d|ds) 0.018 0.019 0.017 0.013 0.011 0.01

Proliferation 0.018 0.02 0.024 0.025 0.026 0.027

Genom(e|es) 0.017 0.01 0.012 0.018 0.021 0.027

Affinity 0.015 0.025 0.022 0.016 0.013 0.011

Diffusion|Diffusion barrie(r|rs)|Diffusion coefficien(t|ts) 0.015 0.005 0.006 0.008 0.01 0.011

Hormon(e|es) 0.015 0.028 0.026 0.022 0.019 0.016

Injection 0.015 0.029 0.027 0.023 0.02 0.018

Insulin 0.015 0.018 0.018 0.016 0.016 0.015

Protocol 0.015 0.009 0.012 0.013 0.015 0.018

Adverse drug even(t|ts)|Adverse effec(t|ts)|Adverse-effec(t|ts)|Adverse Even(t|ts)

0.014 0.007 0.01 0.013 0.016 0.019

Cytokin(e|es) 0.014 0.012 0.022 0.021 0.019 0.02

Differentiation 0.014 0.021 0.023 0.023 0.023 0.024

Docking|Docking studies|Molecular docking|Molecular-docking|Virtual docking|Virtual-docking|Screening protocol|Scoring|Scoring function

0.014 0.002 0.004 0.005 0.006 0.007

Fragmen(t|ts)|Fragment ke(y|ys) 0.014 0.024 0.021 0.017 0.014 0.011

Kinase|Kinase cascade|Kinase-cascade|Kinase linked recepto(r|rs) 0.014 0.02 0.028 0.029 0.027 0.025

Polymerase chain reaction 0.014 0.013 0.018 0.015 0.013 0.012

Bound|Bounded functio(n|ns) 0.013 0.021 0.019 0.016 0.013 0.011

Hydrophobic|Hydrophobic feature|Hydrophobicity 0.013 0.006 0.007 0.007 0.007 0.006

MD|Molecular dynamics|Molecular dynamic|Simulation|Molecular Simulation

0.013 0.005 0.007 0.01 0.015 0.018

Nucleoside|Nucleotide 0.013 0.017 0.015 0.015 0.015 0.015

Polymorphism 0.013 0.005 0.009 0.011 0.011 0.01

Transpor(t|ts) 0.013 0.017 0.017 0.017 0.017 0.017

Diversity|Diversity-oriented synthesis 0.012 0.004 0.006 0.009 0.011 0.014

X-ray crystallography|X-ray sturctur(e|es)|crystal structur(e|es) 0.012 0.002 0.005 0.007 0.008 0.007

Analogu(e|es)|analogue-based drug discovery 0.011 0.01 0.01 0.01 0.008 0.007

Lymphocyt(e|es) 0.011 0.025 0.022 0.016 0.012 0.009

Physicochemical|Physico-chemical 0.011 0.002 0.002 0.002 0.003 0.004

Validation|validation set|Leave-one-out cross-validation|Leave-some-out cross-validation|Cross-validation

0.011 0.003 0.004 0.007 0.01 0.013

Density functional theory|DFT 0.01 0 0 0.002 0.004 0.005

Drug delivery|drug-delivery 0.01 0.001 0.001 0.002 0.003 0.004

mRNA 0.01 0.027 0.035 0.031 0.026 0.023

Phenotyp(e|es) 0.01 0.015 0.021 0.022 0.023 0.025

Similarity|Similarity ensemble approach|similarity searching 0.01 0.008 0.008 0.008 0.007 0.007

Transformation 0.01 0.009 0.009 0.009 0.009 0.009

Albumin 0.009 0.009 0.007 0.006 0.006 0.006

Bone marrow 0.009 0.012 0.012 0.01 0.009 0.009

Correlation coefficien(t|ts)|R2|Q2|Coefficient of correlation 0.009 0.005 0.007 0.007 0.007 0.008

Regression analysis 0.009 0.005 0.007 0.009 0.01 0.013

Accelerator Mass Spectrometry|Mass Spectrometry 0.008 0.004 0.007 0.011 0.013 0.015

Algorith(m|ms) 0.008 0.004 0.007 0.01 0.014 0.016

Bioavailability 0.008 0.002 0.003 0.003 0.003 0.003

Growth facto(r|rs)|Growth-facto(r|rs) 0.008 0.019 0.023 0.021 0.02 0.019

H-Bonding|Hydrogen Bonding|Hydrogen-Bonding 0.008 0.001 0.001 0.002 0.003 0.002

Lipids 0.008 0.006 0.006 0.006 0.006 0.006

Pharmaceutical|pharmaceutical industry|pharmaceutical profiling|pharmaceutically tractable

0.008 0.002 0.003 0.004 0.005 0.005

Precision|Recall 0.008 0.006 0.007 0.008 0.008 0.009

Protease|proteinase 0.008 0.009 0.009 0.008 0.007 0.005

Analog 0.007 0.008 0.008 0.007 0.006 0.007

Antagonis(t|ts) 0.007 0.024 0.023 0.018 0.014 0.011

Batch 0.007 0.001 0.001 0.003 0.003 0.003

Clearance 0.007 0.01 0.009 0.008 0.007 0.006

Drug Resistance|Drug-resistant 0.007 0.002 0.003 0.003 0.003 0.004

In silico|in-silico|in silico chemical genomi(c|cs)|Chemical genomi(c|cs)

0.007 0 0 0.001 0.002 0.003

Reverse transcription polymerase chain reaction|RT-PCR 0.007 0.002 0.008 0.012 0.011 0.008

Reversible 0.007 0.008 0.007 0.007 0.006 0.006

Selectivity 0.007 0.004 0.005 0.006 0.006 0.007

Solubility 0.007 0.001 0.002 0.002 0.003 0.003

Stem cel(l|ls) 0.007 0.003 0.006 0.009 0.014 0.018

Central Nervous System 0.006 0.009 0.009 0.008 0.007 0.007

Cytoplasm|cytosol 0.006 0.01 0.01 0.009 0.007 0.006

Elimination|Elimination rate constan(t|ts) 0.006 0.007 0.007 0.006 0.006 0.005

IC50|Inhibitory concentration 50|Half-maximal inhibitory concentratio(n|ns)|Inhibition constant|Inhibitory rate constant

0.006 0.005 0.004 0.002 0.002 0.003

Nucleus 0.006 0.014 0.014 0.013 0.011 0.009

Placebo 0.006 0.011 0.012 0.012 0.011 0.01

Adenosine triphosphatase|ATPase 0.005 0.006 0.005 0.004 0.003 0.002

Agonis(t|ts) 0.005 0.018 0.017 0.014 0.011 0.009

Hydrophilic|Hydrophilicity 0.005 0.002 0.002 0.003 0.003 0.003

Mechanism of action 0.005 0.003 0.003 0.003 0.003 0.003

Mediato(r|rs) 0.005 0.006 0.008 0.009 0.009 0.009

Mitochondria 0.005 0.005 0.005 0.006 0.005 0.006

Pathophysiology 0.005 0.005 0.006 0.007 0.007 0.008

Permeability|Permeability coefficien(t|ts) 0.005 0.006 0.006 0.005 0.005 0.005

Potenc(y|ies) 0.005 0.008 0.007 0.006 0.005 0.004

Preclinical investigations 0.005 0.004 0.005 0.006 0.008 0.01

Scaffol(d|ds)|scaffold hopping|scaffold-hopping 0.005 0 0.001 0.003 0.005 0.006

Serum albumin 0.005 0.004 0.003 0.003 0.002 0.002

Templat(e|es) 0.005 0.003 0.003 0.004 0.004 0.005

Transmembrane protein 0.005 0.004 0.008 0.01 0.01 0.01

Western blo(t|ts) 0.005 0.005 0.007 0.008 0.008 0.009

Alignment|Sequence Alignment|Structure Alignment|Structural alignment

0.004 0.002 0.003 0.003 0.004 0.004

Bile 0.004 0.006 0.005 0.004 0.004 0.003

Biomarker 0.004 0 0.001 0.002 0.005 0.01

cDNA 0.004 0.017 0.016 0.011 0.006 0.003

Cerebrospinal Flui(d|ds) 0.004 0.004 0.004 0.003 0.003 0.003

Drug design|Drug-design|Drug development|drug development process

0.004 0 0.001 0.002 0.002 0.003

HOMO/LUMO 0.004 0.001 0.001 0.001 0.001 0.001

Excretion 0.004 0.01 0.007 0.005 0.004 0.003

Genetics|Genetic algorith(m|ms) 0.004 0.003 0.004 0.006 0.005 0.007

Glutamate 0.004 0.006 0.007 0.006 0.005 0.004

Half life|Half-life 0.004 0.005 0.004 0.003 0.003 0.002

Homolog 0.004 0.001 0.003 0.003 0.003 0.003

Infusion 0.004 0.018 0.015 0.011 0.008 0.006

Mitogen|Mitogen activated protein kinase|MAPK 0.004 0.003 0.006 0.007 0.006 0.005

Novel inhibito(r|rs)|novel scaffol(d|ds)|novel dru(g|gs)|novel targe(t|ts)|novel therapeuti(c|cs)

0.004 0.001 0.001 0.003 0.004 0.006

Nucleic aci(d|ds) 0.004 0.003 0.003 0.003 0.003 0.003

Pharmacokinetics|Pharmacodynamics|Pharmacokinetic antagonism|Pharmacokinetic-pharmacodynamic relationship

0.004 0.006 0.005 0.004 0.004 0.005

QSAR|Quantitative structure-activity relationship|Quantitative structure activity relationship

0.004 0 0 0.001 0.001 0.001

Sarcoma 0.004 0.004 0.003 0.003 0.002 0.003

Wild-type|wild-type recepto(r|rs) 0.004 0.009 0.017 0.017 0.015 0.013

Amylase 0.003 0.002 0.001 0.001 0.001 0.001

Antiviral 0.003 0.003 0.003 0.004 0.004 0.005

Apical 0.003 0.004 0.005 0.004 0.004 0.003

ANN 0.003 0.001 0.002 0.003 0.003 0.004

Basis function|Basis set 0.003 0 0 0.001 0.001 0.001

Bioinformatics|Bio-informatics 0.003 0 0 0.001 0.002 0.003

Codo(n|ns) 0.003 0.005 0.006 0.004 0.003 0.002

Descripto(r|rs)|Kappa shape descripto(r|rs)|Electrotopological state descripto(r|rs)

0.003 0 0.001 0.001 0.001 0.001

Drug targe(t|ts)|Drug-targe(t|ts) 0.003 0 0 0.001 0.001 0.002

Electrocardiogram|ECG 0.003 0.005 0.004 0.004 0.004 0.003

Epitop(e|es) 0.003 0.008 0.008 0.005 0.004 0.003

Histon(e|es) 0.003 0.002 0.002 0.003 0.005 0.006

Lineage 0.003 0.004 0.004 0.004 0.005 0.006

Molecular modeling|Molecular-modeling|Molecular modelling|Molecular-modelling

0.003 0.001 0.001 0.001 0.001 0.001

Molecular Structur(e|es)|Molecular-Structur(e|es)|Molecular Conformatio(n|ns)|Molecular-Conformatio(n|ns)

0.003 0.001 0.001 0.001 0.002 0.001

Neurotransmitte(r|rs) 0.003 0.004 0.005 0.004 0.003 0.003

Patent 0.003 0.002 0.002 0.002 0.002 0.002

Potential target 0.003 0.001 0.002 0.002 0.003 0.004

Reverse transcriptas(e|es) 0.003 0.002 0.005 0.005 0.003 0.002

Single nucleotide polymorphis(m|ms) 0.003 0 0 0.002 0.004 0.005

Structure activity relationship|Structure-activity relationship 0.003 0 0.001 0.001 0.001 0.001

Sustained release 0.003 0 0 0 0 0.001

Allerge(n|ns) 0.002 0.002 0.003 0.003 0.003 0.002

Anti-convulsant|Anticonvulsant 0.002 0.001 0.001 0.001 0.001 0.001

Antihypertensive 0.002 0.003 0.003 0.002 0.002 0.002

Area under curve|area under the curve 0.002 0.001 0.001 0.001 0.002 0.003

Basic local alignment search tool|BLAST|PSI-BLAST 0.002 0.001 0.001 0.001 0.001 0.001

Beta-shee(t|ts)|beta-sheet breaker 0.002 0.001 0.001 0.001 0.001 0.001

Biomolecul(e|es) 0.002 0 0 0.001 0.001 0.002

Carcinogen 0.002 0.002 0.001 0.001 0.001 0.001

Chemokin(e|es) 0.002 0 0.003 0.004 0.005 0.005

Chemotherapeutic agen(t|ts) 0.002 0.001 0.001 0.001 0.001 0.001

Clone 0.002 0.008 0.006 0.004 0.003 0.002

Combination therap(y|ies) 0.002 0.001 0.002 0.002 0.003 0.003

Combinatorial|Combinatorial library|Combinatorial library design|Combinatorial Chemistry|Combinatorial Chemistry librar(y|ies)|Combinatorial synthesis

0.002 0 0.001 0.001 0.001 0.001

Concordance 0.002 0.001 0.002 0.002 0.002 0.003

Conjugation 0.002 0.001 0.001 0.002 0.002 0.002

Cyclic adenosine monophosphate|cAMP 0.002 0.008 0.007 0.005 0.003 0.003

Cytochrome P450|CYP450 0.002 0.002 0.003 0.003 0.002 0.002

Drug discovery|Drug-discovery|Drug discovery chemistry|Drug-discovery chemistry|Drug discovery development|Drug discovery pipeline|Drug-discovery pipeline|Drug discovery process|Drug discovery progra(m|ms)

0.002 0 0 0.001 0.002 0.002

Drug screening|Drug regulation|Drug development|Drug-screening|Drug-regulation|Drug-development

0.002 0 0.001 0.001 0.002 0.003

Drug therapy|Drug-therapy 0.002 0.002 0.002 0.002 0.001 0.001

Effective dose|Effective dose 50|ED50 0.002 0.002 0.002 0.001 0.001 0.001

Efflux|Efflux pum(p|ps) 0.002 0.003 0.003 0.003 0.002 0.002

Endoplasmic reticulum 0.002 0.003 0.003 0.003 0.003 0.004

Epidermal Growth Factor|EGFR 0.002 0.004 0.004 0.004 0.005 0.006

Epigeneti(c|cs) 0.002 0 0.001 0.002 0.004 0.006

Eukaryot(e|es) 0.002 0.001 0.002 0.002 0.002 0.002

Expressed sequence tags|Expression analysis 0.002 0 0.001 0.002 0.002 0.002

Factorial design|Fractional factorial design 0.002 0 0 0 0 0

False negative|False positive|False-negative|False-positive 0.002 0.003 0.003 0.003 0.003 0.003

Genomics 0.002 0 0.001 0.002 0.003 0.003

High throughput|High-throughput screening|High Throughput Screening|throughput screening|HTS

0.002 0 0.001 0.001 0.002 0.003

Hi(t|ts)|Hit Confirmation|hit expansion|Hit Identification 0.002 0.001 0.001 0.001 0.002 0.002

Hydrophobic interactio(n|ns)|Hydrophobic-interactio(n|ns) 0.002 0.001 0.001 0.001 0.001 0.001

Inhalation 0.002 0.003 0.003 0.003 0.002 0.002

Lumen 0.002 0.004 0.004 0.004 0.003 0.003

Microarray 0.002 0 0 0.005 0.008 0.007

MicroRNA|miRNA 0.002 0 0 0 0.002 0.007

Multi drug resistance|multidrug resistance|multiple drug resistance 0.002 0.001 0.002 0.002 0.001 0.001

New drug|new chemica(l|ls)|New molecul(e|es)|New molecular entit(y|ies)

0.002 0.001 0.001 0.001 0.001 0.001

Normalization 0.002 0.002 0.002 0.002 0.002 0.002

Open reading fram(e|es)|Open-reading fram(e|es) 0.002 0.006 0.005 0.003 0.002 0.002

PD(B|Bs)|Protein Data Ban(k|ks) 0.002 0 0 0 0 0

Pharmacophor(e|es)|pharmacophore model|pharmacophore screening|Pharmacophore generation|Pharmacophoric descripto(r|rs)

0.002 0 0 0 0.001 0.001

Plasmid DNA 0.002 0.001 0.001 0.001 0.001 0.001

Positron emission tomography 0.002 0.001 0.002 0.003 0.003 0.004

Principal component loading|Principal components analysis|PCA| 0.002 0.001 0.001 0.002 0.002 0.003

Principal component scoreProtein-protein interactio(n|ns)|PPI 0.002 0.001 0.002 0.002 0.003 0.003

Protein synthesis 0.002 0.006 0.004 0.003 0.002 0.002

Proteomics 0.002 0 0 0.002 0.003 0.003

Quality Contro(l|ls) 0.002 0.001 0.002 0.002 0.002 0.003

Registration 0.002 0.001 0.002 0.002 0.004 0.007

Secondary metabolit(e|es) 0.002 0 0 0.001 0.001 0.001

siRNA 0.002 0 0 0.001 0.004 0.005

Small inhibitory double-stranded RNA|siRNA|small interfering double-stranded RNA

0.002 0 0 0.001 0.004 0.005

Small molecule|small peptide|small-molecule|small-peptide|small molecule therapeutics

0.002 0 0 0.002 0.003 0.004

Turnover 0.002 0.005 0.005 0.005 0.004 0.004

Vesicle 0.002 0.003 0.003 0.003 0.002 0.002

1D structure|2D structure|3D structure|3D structure generation 0.001 0 0 0 0 0

3D-QSAR|three-dimensional quantitative structure-activity relationship|three-dimensional quantitative structure activity relationship

0.001 0 0 0 0 0

Ab initio calculatio(n|ns) 0.001 0 0 0.001 0.001 0.001

Adenosine diphosphate|Adenosine triphosphate 0.001 0.001 0.001 0.001 0.001 0.001

ADME|Absorption distribution metabolism and excretion|Absorption distribution metabolism and elimination|Adsorption distribution metabolism and elimination

0.001 0 0 0 0 0

Alpha-helix 0.001 0.001 0.001 0.001 0.001 0.001

Archaea 0.001 0 0.001 0.001 0.001 0.001

Atomistic 0.001 0 0 0 0.001 0.001

Audit|Audit Trail 0.001 0.001 0.002 0.002 0.002 0.002

Autoimmunity 0.001 0.001 0.001 0.002 0.002 0.002

Beta-lactamases 0.001 0 0 0 0 0

Bioequivalence 0.001 0 0 0 0 0

Biotransformation 0.001 0.001 0.001 0.001 0.001 0.001

Blood-brain barrier 0.001 0.001 0.002 0.001 0.001 0.002

Carboxylas(e|es) 0.001 0.001 0.001 0.001 0.001 0.001

Catabolism|Catabolit(e|es) 0.001 0.002 0.002 0.002 0.001 0.001

Chemical database 0.001 0 0 0 0.001 0.001

Chemical diversity|Molecular diversity|Structural diversity 0.001 0 0 0 0 0.001

Chemical structur(e|es) 0.001 0.001 0.001 0.001 0.001 0.001

Cheminformatics|chemoinformatics|Computational approach|Computational chemistry|Computer chemistry

0.001 0 0 0 0 0.001

Chirality 0.001 0 0 0 0.001 0.001

Coenzym(e|es) 0.001 0.002 0.002 0.002 0.001 0.001

CoMFA|Comparative molecular field analysis 0.001 0 0 0 0 0

Competitive antagonis(t|ts)|Competitive Inhibito(r|rs) 0.001 0.002 0.001 0.001 0.001 0

CoMSIA|Comparative molecular similarity analysis|Comparative molecular similarity indices analysis

0.001 0 0 0 0 0

Continuum 0.001 0.001 0.001 0.002 0.002 0.002

Cooperativity 0.001 0.001 0.001 0.001 0.001 0

Decarboxylase 0.001 0.002 0.002 0.001 0.001 0.001

Discriminant analysis 0.001 0.001 0.001 0.001 0.001 0.001

Disposition 0.001 0.002 0.002 0.001 0.001 0.001

Double-blinded|Double-blind study 0.001 0.001 0.001 0.001 0.001 0.001

Drug cocktai(l|ls)|drug-cocktai(l|ls)|drug combinatio(n|ns)|drug- 0.001 0.001 0.001 0.001 0.001 0.001

combinatio(n|ns)|Drug conjugat(e|es)|Drug-conjugat(e|es)Drug like|Drug-like|Drug like compound|Drug like molecule|Drug-likeness|Drug likeness|Drug-like(ness)|Drug like propert(y|ies)

0.001 0 0 0 0 0

Drug targeting|Drug-targeting 0.001 0 0 0 0 0

Effective concentratio(n|ns)|Effective drug concentratio(n|ns)|EC50 0.001 0.003 0.002 0.001 0.001 0.001

Electrostatic field and potentia(l|ls)|Molecular electrostatic potentia(l|ls)

0.001 0 0 0 0 0

Enantiome(r|rs) 0.001 0.002 0.002 0.002 0.001 0.001

Excipient 0.001 0 0 0 0 0

Exclusion Criteria 0.001 0 0 0.001 0.001 0.002

Experimental design 0.001 0.001 0.001 0.002 0.003 0.002

FDA|Federal Drug Administration 0.001 0.001 0.001 0.001 0.002 0.002

Fingerprin(t|ts)|Path fingerprin(t|ts) 0.001 0.001 0.001 0.001 0.001 0.001

Force fiel(d|ds)|Force-fiel(d|ds) 0.001 0 0 0.001 0.001 0.001

Functional-genomi(c|cs)|Functional genomi(c|cs) 0.001 0 0 0.001 0.001 0.001

Gamma aminobutyric acid|GABA 0.001 0.003 0.004 0.003 0.002 0.002

GenBank 0.001 0 0.001 0.001 0.001 0.001

Gene silencing 0.001 0 0 0.001 0.001 0.001

Glucagon 0.001 0.002 0.001 0.001 0.001 0.001

GOLPE|GRID|GRID–GOLPE|MIFs|Molecular Interaction Fiel(d|ds)

0.001 0.001 0.001 0.001 0.001 0.001

G-protein-coupled recepto(r|rs)|GPCR|G protein coupled recepto(r|rs)|G-protein|G Protein

0.001 0.003 0.005 0.004 0.004 0.003

Hamiltonian 0.001 0 0 0.001 0.001 0.001

HBA|Hydrogen Bond Acceptor|Hydrogen-Bond Acceptor 0.001 0 0 0.001 0.001 0

HBD|Hydrogen Bond Donor|Hydrogen-Bond Donor 0.001 0 0 0 0 0

Homodime(r|rs) 0.001 0.001 0.001 0.001 0.001 0.001

Homologue 0.001 0.002 0.003 0.003 0.002 0.001

Intercalation 0.001 0 0 0 0 0

Ion channe(l|ls) 0.001 0.002 0.002 0.002 0.002 0.002

Isothermal Titration Calorimetry 0.001 0 0 0 0 0

Isozym(e|es) 0.001 0.002 0.002 0.001 0.001 0

Lipophilic compounds|lipophilic efficiency|Lipophilicity|lipophilic ligand efficiency

0.001 0.001 0.001 0.001 0 0

Liver Microsomes 0.001 0.001 0.001 0.001 0 0

Logarithm of distribution|LogD|log D|Logarithm of partition|LogP|log P|lg D|lg P

0.001 0 0 0 0 0

Lysosom(e|es) 0.001 0.002 0.001 0.001 0.001 0.001

Machine learning 0.001 0 0 0 0.001 0.001

Maximum plasma concentration|Cmax 0.001 0.001 0.001 0.001 0.001 0.001

Medicinal chemistry|Medicinal-chemistry|Medicinal chemistry tool|Medicinal-chemistry tool|Medicinal chemistry in drug discovery

0.001 0 0 0 0 0

Metabolic enzym(e|es)|Metabolic blocking 0.001 0 0 0 0 0

Molecular biology|Molecular biology Research 0.001 0.002 0.002 0.002 0.002 0.001

Molecular mechanics|Molecular-mechanics 0.001 0 0 0 0 0

Molecular targe(t|ts)|Molecular-targe(t|ts) 0.001 0 0 0.001 0.001 0.001

Monte Carlo techniqu(e|es)|Monte Carlo conformational search|Monte Carlo metho(d|ds)|Monte Carlo simulatio(n|ns)

0.001 0 0.001 0.002 0.002 0.002

Mutagen|Mutagenicity 0.001 0.001 0.001 0.001 0 0

Occupancy 0.001 0.001 0.001 0.001 0.001 0.001

Oligonucleotide 0.001 0.005 0.004 0.004 0.003 0.001

Oncogen(e|es)|Proto-oncogen(e|es)|Onco-protei(n|ns) 0.001 0.005 0.004 0.003 0.003 0.003

Organelle 0.001 0.001 0.001 0.001 0.001 0.001

Partial least squar(e|es)|PLS 0.001 0 0 0.001 0.001 0.001

Partition coefficien(t|ts) 0.001 0.001 0.001 0.001 0.001 0

Pattern recognitio(n|ns) 0.001 0 0 0.001 0.001 0.001

Peptidas(e|es) 0.001 0.001 0.001 0.001 0.001 0.001

P-glycoprotein 0.001 0.001 0.001 0.001 0.001 0.001

Pharmacodynamics 0.001 0.001 0.001 0.001 0.001 0.001

Pharmacology|Polypharmacology|Poly pharmacology|Poly-pharmacology

0.001 0.002 0.002 0.002 0.002 0.002

Phylogeny 0.001 0.001 0.001 0.002 0.002 0.002

Pipeline|pipelining programs|Platform technology company 0.001 0 0 0 0.001 0.001

Poison|Poisson–Boltzmann equation 0.001 0 0 0 0 0

Potential energy surfac(e|es) 0.001 0 0 0 0.001 0.001

Prodru(g|gs)|Pro-dru(g|gs) 0.001 0.001 0.001 0.001 0.001 0.001

Prokaryot(e|es) 0.001 0 0.001 0.001 0.001 0.001

Protein binding 0.001 0.001 0.001 0.001 0.001 0.001

Quality Assurance 0.001 0.001 0.001 0.001 0.001 0.001

Quantum chemical calculatio(n|ns) 0.001 0 0 0 0 0

Quantum-chemistry|quantum chemistry|quantum descriptor|quantum-descriptor|quantum mechanical|quantum-mechanical|quantum molecular modeling|quantum molecular descriptor

0.001 0 0 0.001 0.001 0.001

Rational design|Rational-design|Rational drug|Rational drug design 0.001 0 0 0.001 0.001 0.001

Receiver-operator characteristic curve|ROC curve 0.001 0 0 0 0.001 0.001

Ribosome 0.001 0.001 0.001 0.001 0.001 0.001

RNA interference|RNAi 0.001 0 0 0.002 0.004 0.004

Root-mean-square deviation|RMSD|root-mean-square error|RMSE 0.001 0 0 0 0 0

Site-directed mutagenesis 0.001 0.002 0.003 0.002 0.001 0.001

Specific binding 0.001 0.003 0.002 0.001 0.001 0.001

Src|Src homology 0.001 0.001 0.002 0.002 0.002 0.001

Test set 0.001 0 0 0 0 0

Therapeutic area|Therapeutic class|Therapeutic index|therapeutic engineering|therapeutic ratio|Therapeutic window

0.001 0.001 0.001 0.001 0.001 0.001

Tmax 0.001 0.001 0.001 0 0 0

Training set 0.001 0 0 0 0 0.001

Ubiquitin 0.001 0.001 0.001 0.003 0.003 0.003

Volume of distributio(n|ns) 0.001 0.001 0.001 0.001 0 0

Xenobiotic 0.001 0.001 0.001 0.001 0.001 0.001

1D property descriptor|2D property|3D property 0 0 0 0 0 0

2D-QSAR|two-dimensional quantitative structure-activity relationship|two-dimensional quantitative structure activity relationship

0 0 0 0 0 0

2D substructure searching|3D searching 0 0 0 0 0 0

3-\[45-Dimethylthiazol-2-yl\]-25-diphenyltetrazolium bromide 0 0 0 0 0 0

4D-QSAR|four-dimensional quantitative structure-activity relationship|four-dimensional quantitative structure activity relationship

0 0 0 0 0 0

ABC protein|ABC transporte(r|rs)|ATP binding cassette protein 0 0 0 0 0 0

Ab initio modeling|Ab initio modelling|Ab-initio modeling|Ab-initio modelling

0 0 0 0 0 0

Absolute bioavailability 0 0 0 0 0 0

Acid dissociation constant 0 0 0 0 0 0

Action Potential 0 0.002 0.002 0.002 0.001 0.001

Active Pharmaceutical Ingredient 0 0 0 0 0 0

Active transport 0 0 0 0 0 0

Address-message concept 0 0 0 0 0 0

ADMET|Absorption distribution metabolism excretion and toxicity|Adsorption distribution metabolism excretion and toxicity

0 0 0 0 0 0

Aldehyde oxidase 0 0 0 0 0 0

Allometric scaling|Allosteric antagonist|Allosteric binding sit(e|es)|Allosteric enzym(e|es)|Allosteric Inhibito(r|rs)|Allosteric regulatio(n|ns)

0 0 0 0 0 0

Almond 0 0 0 0 0 0

AM1 calculatio(n|ns) 0 0 0 0 0 0

AMBER 0 0 0 0 0 0

Ames test 0 0 0 0 0 0

Amorphous soli(d|ds) 0 0 0 0 0 0

Amphipathic 0 0 0.001 0 0 0

Anabolism 0 0 0 0 0 0

Analog-based drug discovery 0 0 0 0 0 0

Ante-drug|Antedrug 0 0 0 0 0 0

Anti-emetic|Antiemetic 0 0 0 0 0 0

Antimetabolit(e|es) 0 0 0 0 0 0

Antisense molecule 0 0 0 0 0 0

Apo structur(e|es)|Apo-structur(e|es) 0 0 0 0 0 0

Apparent volume of distributio(n|ns) 0 0 0 0 0 0

Applicability domain|Domain of applicability 0 0 0 0 0 0

Aquapori(n|ns) 0 0 0 0.001 0.001 0.001

Association of the British Pharmaceutical Industry|ABPI 0 0 0 0 0 0

Atomic orbita(l|ls) 0 0 0 0 0 0

Atropisomer 0 0 0 0 0 0

Attrition|Attrition rate 0 0 0 0 0.001 0.001

Autacoid 0 0 0 0 0 0

Autocorrelation vector 0 0 0 0 0 0

Autoinduction 0 0 0 0 0 0

Autonomic nervous system 0 0.001 0.001 0.001 0.001 0.001

Auto phosphorylation 0 0 0 0 0 0

Autoreceptor 0 0 0 0 0 0

Backup|back-up compound 0 0 0 0 0 0

Basis set superposition error|BSSE 0 0 0 0 0 0

Basolateral 0 0.002 0.002 0.001 0.001 0.001

Belief theory 0 0 0 0 0 0

Best-in-class 0 0 0 0 0 0

Beta-barrel 0 0 0 0 0 0

Bilinear equation 0 0 0 0 0 0

Binding paramete(r|rs) 0 0 0 0 0 0

Bioisostere|Bio-isosterism 0 0 0 0 0 0

Biological agen(t|ts) 0 0 0 0 0 0

Biological Investigational Medicinal Product 0 0 0 0 0 0

Biologics license application 0 0 0 0 0 0

Bioluminescent resonance energy transfer assay|BRET 0 0 0 0 0 0

Bioprecursor prodrug 0 0 0 0 0 0

Biosimilar Medicin(e|es) 0 0 0 0 0 0

Bipartite carrier 0 0 0 0 0 0

Bit string|bitmap 0 0 0 0 0 0

Blockbuster dru(g|gs) 0 0 0 0 0 0

Bmax 0 0.002 0.001 0 0 0

Boltzmann enhanced discrimination of receiver operating characteristic

0 0 0 0 0 0

Bootstrap resampling|Bootstrapping 0 0 0 0 0 0

Caco-2 cel(l|ls) 0 0 0.001 0.001 0.001 0.001

CADD 0 0 0 0 0 0

Calculated logP valu(e|es) 0 0 0 0 0 0

Calculated molar refractivity 0 0 0 0 0 0

Candidate molecul(e|es) 0 0 0 0 0 0

Canonical structure representation|Canonical structur(e|es) 0 0 0 0 0 0

Carrier-linked prodru(g|gs)|Carrier molecul(e|es)|Carrier prodru(g|gs)|Cascade prodrug

0 0 0 0 0 0

Carrier mediated active transpor(t|ts) 0 0 0 0 0 0

Central targe(t|ts) 0 0 0 0 0 0

Certificate of Analysis 0 0 0 0 0 0

Chance correlation 0 0 0 0 0 0

Chaperone protei(n|ns) 0 0 0 0 0 0

Chemical antagonism 0 0 0 0 0 0

Chemical basis of pharmacology and therapeuti(c|cs) 0 0 0 0 0 0

Chemical biology 0 0 0 0 0 0

Chemical fingerprin(t|ts) 0 0 0 0 0 0

Chemical genomi(c|cs) 0 0 0 0 0 0

Chemistry manufacturing and controls 0 0 0 0 0 0

Chemometrics 0 0 0 0 0 0

Chemoreceptor trigger zone 0 0 0 0 0 0

Cherry picking 0 0 0 0 0 0

Chloride channel 0 0 0 0 0 0

Chronic dosing 0 0 0 0 0 0

Chemical fingerprint 0 0 0 0 0 0

Clastogen 0 0 0 0 0 0

Clinical Trial Authorisation 0 0 0 0 0 0

clog P|CLOGP valu(e|es)|CLOGP 0 0 0 0 0 0

CNDO/2 calculatio(n|ns) 0 0 0 0 0 0

Co-crystal structur(e|es) 0 0 0 0 0 0

Co-dru(g|gs) 0 0 0 0 0 0

Collinearity 0 0 0 0 0 0

Component loading 0 0 0 0 0 0

Component score 0 0 0 0 0 0

Concentration-Response Curve|Concentration Response Curve 0 0 0 0 0 0

Conformational analysis 0 0 0 0 0 0

Conformationally flexible searching 0 0 0 0 0 0

Conformation change 0 0 0 0 0 0

Confusion matrix 0 0 0 0 0 0

Congener 0 0 0 0 0 0

Connolly surface|Connolly method|connolly accessible area|connolly-accessible area

0 0 0 0 0 0

Constitutive activity 0 0 0 0 0 0

Contractile protei(n|ns) 0 0 0 0 0 0

Contract Research|Contract Research Organisation 0 0 0 0 0 0

Control of Substances Hazardous to Health|COSHH 0 0 0 0 0 0

Cortisol receptor 0 0 0 0 0 0

Counterpoise correction 0 0 0 0 0 0

Covalent drug 0 0 0 0 0 0

Craig ploi 0 0 0 0 0 0

CSSR 0 0 0 0 0 0

Cytotoxic dru(g|gs) 0 0.001 0.001 0 0 0

Data mining 0 0 0 0 0 0.001

Declaration of Helsinki 0 0 0 0 0 0

Dehydrogenases 0 0.001 0.001 0 0 0

Delayed Hypersensitivity Reaction 0 0 0 0 0 0

De novo design|De-novo design|De novo drug design|De-novo drug design

0 0 0 0 0 0

Depolarisation 0 0 0 0 0 0

Designed multiple ligan(d|ds) 0 0 0 0 0 0

Distance geometry 0 0 0 0 0 0

Distomer 0 0 0 0 0 0

DNA transcription|DNA translation 0 0 0 0 0 0

D-optimal design 0 0 0 0 0 0

Dosing regime(n|ns)|Dosing rout(e|es) 0 0 0 0 0 0.001

Double prodrug|Pro-prodrug 0 0 0 0 0 0

Double stranded RNA|dsRNA 0 0 0 0 0.001 0.001

Drug databas(e|es)|drug-databas(e|es) 0 0 0 0 0 0

Drug & disease target 0 0 0 0 0 0

Drug disposition|Drug-disposition|Drug distribution|drug-distribution 0 0 0 0 0 0

Drug efflux pum(p|ps)|Drug elimination|Drug-elimination 0 0 0 0 0 0

Drug Evaluation 0 0 0 0 0 0

Druggability|Druggable|druggable-targe(t|ts)|Druggable targe(t|ts) 0 0 0 0 0 0

Drug latentiation|Drug-latentiation 0 0 0 0 0 0

Drug mechanisms of action 0 0 0 0 0 0

Drug metabolism|Drug-metabolism 0 0 0 0 0 0

Drug Modeling|Drug-Modeling|Drug Modelling|Drug-Modelling 0 0 0 0 0 0

Drug product|Drug-product 0 0 0 0 0 0

Drug prototype|Drug-prototype 0 0 0 0 0 0

Drug receptor interaction 0 0 0 0 0 0

Drug regulation 0 0 0 0 0 0

Drug repositioning|Drug-repositioning 0 0 0 0 0 0

Drug reprofiling|Drug-reprofiling 0 0 0 0 0 0

Drug repurposing|Drug-repurposing 0 0 0 0 0 0

Drug resistant mutation|Drug resistant strain|Drug resistant tuberculosis

0 0 0 0 0 0

Drug safety|Drug-safety 0 0 0 0 0 0

Drug selection|Drug-selection 0 0 0 0 0 0

Drug substance|Drug-substance 0 0 0 0 0 0

Drug target binding forc(e|es)|Drug-target binding forc(e|es) 0 0 0 0 0 0

Drug target discovery|Drug target identification 0 0 0 0 0 0

Drug testing|Drug-testing 0 0 0 0 0 0

Drug transporte(r|rs)|Drug-transporte(r|rs) 0 0 0 0 0 0

Dual action dru(g|gs) 0 0 0 0 0 0

Dual binding sit(e|es)|Dual-binding sit(e|es) 0 0 0 0 0 0

Dual pharmacolog(y|ies) 0 0 0 0 0 0

Electron cryomicroscopy of biological macromolecules 0 0 0 0 0 0

Endogenous facto(r|rs)|Endogenous mediato(r|rs) 0 0 0 0 0 0

Energy minimization 0 0 0 0 0 0

Enrichment factor 0 0 0 0 0 0

Enterohepatic recirculation 0 0 0 0 0 0

Entropic term 0 0 0 0 0 0

Enzyme repression 0 0 0 0 0 0

Epidural injection 0 0 0 0 0 0

Equilibrium constan(t|ts)|Equilibrium solubility 0 0 0 0 0 0

Ethical dru(g|gs) 0 0 0 0 0 0

Eudismic ratio 0 0 0 0 0 0

European Agency for the Evaluation of Medicinal Products|EAEMA 0 0 0 0 0 0

Eutomer 0 0 0 0 0 0

Exogenous facto(r|rs) 0 0 0 0 0 0

Expert system 0 0 0 0 0 0

Explicit solvent|Explicit-solvent 0 0 0 0 0 0

Exploratory investigational new dru(g|gs) 0 0 0 0 0 0

Extended Hiickel calculatio(n|ns)|Hiickel calculatio(n|ns) 0 0 0 0 0 0

Extracellular flui(d|ds) 0 0.001 0.001 0 0 0

Extra thermodynamic approach 0 0 0 0 0 0

Extravascular dosing 0 0 0 0 0 0

False substrate|False-substrate 0 0 0 0 0 0

Fast follower 0 0 0 0 0 0

Fast-tracking 0 0 0 0 0 0

FBDD|Fragment based drug discovery|Fragment-based drug discovery|fragment based drug design|fragment-based drug design|fragment-based lead discovery|fragment based lead discovery|FBLD

0 0 0 0 0 0

Fc Recepto(r|rs)|Fc-Recepto(r|rs) 0 0.001 0 0 0 0

File forma(t|ts)|File-forma(t|ts)|SDF file|SDfile|Molfile|MOL file format

0 0 0 0 0 0

Finished Produc(t|ts) 0 0 0 0 0 0

First-in-class|First-in-Human Clinical Trials|First pass effec(t|ts) 0 0 0 0 0 0

Follow-on|Follow-on dru(g|gs) 0 0 0 0 0 0

Free binding energy|Binding free energy 0 0 0 0 0 0

Free energy perturbatio(n|ns)|Free energy perturbation calculatio(n|ns) 0 0 0 0 0 0

Free- Wilson analysis 0 0 0 0 0 0

Frequent hitter 0 0 0 0 0 0

Full agonist|Partial agonis(t|ts)|Inverse Agonis(t|ts)|Super Agonis(t|ts)|Silent Agonis(t|ts)|Silent Antagonis(t|ts)

0 0.001 0.001 0.001 0.001 0.001

Fundamental pharmacophor(e|es) 0 0 0 0 0 0

Gaussian-type orbita(l|ls) 0 0 0 0 0 0

Gene transcription 0 0.002 0.002 0.002 0.002 0.001

Genomic dru(g|gs)|genomic-dru(g|gs) 0 0 0 0 0 0

Genotoxin 0 0 0 0 0 0

Gibbs Free Energy|Gibbs-Free Energy 0 0 0 0 0 0

Global mode(l|ls)|Local mode(l|ls) 0 0 0 0 0 0

Glomerulus 0 0 0 0 0 0

Glucuronidation 0 0 0 0 0 0

Glucuronide 0 0.001 0.001 0.001 0.001 0

Good Clinical Practice|Good Laboratory Practice|Good Manufacturing Practice

0 0 0 0 0 0

Graph-based metho(d|ds) 0 0 0 0 0 0

Grb2 phosphorylation 0 0 0 0 0 0

Green chemistry 0 0 0 0 0 0

Growth Inhibitory concentratio(n|ns)|GI50 0 0 0 0 0 0

Guanine binding protei(n|ns) 0 0 0 0 0 0

Halogen bonding 0 0 0 0 0 0

Hammett constant|Hammett equation 0 0 0 0 0 0

Hansch analysis|Hansch equation 0 0 0 0 0 0

Hansch-Fujita|Hansch–Fujita π-constant 0 0 0 0 0 0

Hapte(n|ns) 0 0.001 0.001 0 0 0

Hard dru(g|gs)|Hard-dru(g|gs) 0 0 0 0 0 0

Hashin(g|gs) 0 0 0 0 0 0

Heavy atom coun(t|ts) 0 0 0 0 0 0

Henderson-Hasselbach equation 0 0 0 0 0 0

Heterorecepto(r|rs) 0 0 0 0 0 0

Higher Risk Agen(t|ts) 0 0 0 0 0 0

Hill Langmuir equation 0 0 0 0 0 0

Hit-to-Lead|hit-to-lead chemistry 0 0 0 0 0 0

Human ether-a-go-go related gene|hERG 0 0 0 0 0 0

Hydrophobic fragmental constant 0 0 0 0 0 0

Hyper polarisatio(n|ns) 0 0 0 0 0 0

Idiosyncratic effect|Idiosyncratic toxicology 0 0 0 0 0 0

Implicit solvent|Implicit-solvent 0 0 0 0 0 0

Indicator variable 0 0 0 0 0 0

Informatics 0 0 0 0.001 0.001 0.001

In silico screening|in-silico screening 0 0 0 0 0 0

Institutional Animal Care and Use Committee|IACUC 0 0 0 0 0 0

Intellectual property|Intellectual-property 0 0 0 0 0 0

International Chemical Identifier|InChI|InChIKey 0 0 0 0 0 0

Interstitial flui(d|ds)|Interstitial-flui(d|ds) 0 0 0 0 0 0

Intestinal epithelium 0 0 0 0 0 0

Intra-arterial dosing|Intracerebral dosing|Intramuscular dosing|Intraperitoneal dosing|Intrathecal dosing|Intravascular dosing|Intravenous dosing|Intrinsic activity|intrinsic solubility|intrinsic water

0 0 0 0 0 0

Investigational Medicinal Product 0 0 0 0 0 0

Investigational new drug|Investigational new drug application 0 0 0 0 0 0

Investigational Review Board 0 0 0 0 0 0

Investigato(r|rs) Brochure 0 0 0 0 0 0

In vitro screening|In-vitro screening|In vivo screening|In-vivo screening

0 0 0 0 0 0

Ionisable grou(p|ps)|Ionisation|Ionisation constant|Ionisation stat(e|es)|Ionisation-stat(e|es)

0 0 0 0.001 0 0

Ionotropic effec(t|ts)|Ionotropic-effec(t|ts) 0 0 0 0 0 0

Ionotropic recepto(r|rs)|Ionotropic-recepto(r|rs) 0 0 0 0 0 0

ISIS keys 0 0 0 0 0 0

Isostere 0 0 0 0 0 0

Isotopically coded affinity ta(g|gs) 0 0 0 0 0 0

Jackknifing 0 0 0 0 0 0

Kernel metho(d|ds) 0 0 0 0 0 0

Kinetic solubility 0 0 0 0 0 0

Kohonen ma(p|ps)|Kohonen neural net 0 0 0 0 0 0

Large-scale synthesis 0 0 0 0 0 0

Latentiated dru(g|gs) 0 0 0 0 0 0

Lead generatio(n|ns)|Lead-generatio(n|ns) 0 0 0 0 0 0

Lead like|lead-like 0 0 0 0 0 0

Lead optimizatio(n|ns)|Lead-optimizatio(n|ns) 0 0 0 0 0 0

Lead validation|lead-validation 0 0 0 0 0 0

Leverage 0 0 0 0 0 0

Ligand based pharmacophore|ligand-based pharmacophore 0 0 0 0 0 0

Ligand desig(n|ns) 0 0 0 0 0 0

Ligand Efficiency|Ligand-Efficiency|Ligand efficiency dependent lipophilicity|LELP

0 0 0 0 0 0

Ligand gated channe(l|ls) 0 0 0 0 0 0

Ligand lipophilic efficiency|Ligand-lipophilicity efficiency|LiPE 0 0 0 0 0 0

Linear combination of atomic orbita(l|ls)|LCAO 0 0 0 0 0 0

Linear interaction energy 0 0 0 0 0 0

Lipinski|Lipinski rules|Lipinski’s rule 0 0 0 0 0 0

Loading of a property 0 0 0 0 0 0

Lowest Effective Concentratio(n|ns) 0 0 0 0 0 0

Lsosteres 0 0 0 0 0 0

Macromolecular Crystallographic Information File|mmCIF 0 0 0 0 0 0

Madin-Darby canine kidney membrane assay|MDCK 0 0.001 0.001 0 0 0

Markush structur(e|es) 0 0 0 0 0 0

Matched Molecular Pair 0 0 0 0 0 0

Median effective dose|ED50 0 0.002 0.001 0 0 0

Medicin(e|es) and Healthcare Products Regulatory Agency|MHRA 0 0 0 0 0 0

Metabotropic glutamate receptor|Metabotropic receptor 0 0 0 0 0 0

Me-too compound|Me-too drug 0 0 0 0 0 0

Microdose 0 0 0 0 0 0

Microsomal triglyceride transfer protein|MTTP 0 0 0 0 0 0

Microtitre plate 0 0 0 0 0 0

MIFs|Molecular Interaction Fiel(d|ds) 0 0 0 0 0 0

MlNDO/3 calculatio(n|ns) 0 0 0 0 0 0

MM2 calculatio(n|ns) 0 0 0 0 0 0

MNDO calculatio(n|ns) 0 0 0 0 0 0

Molar refractivity 0 0 0 0 0 0

Molecular connectivity index|molecular connectivity indices 0 0 0 0 0 0

Molecular descripto(r|rs)|Molecular-descripto(r|rs) 0 0 0 0 0 0

Molecular desig(n|ns)|Molecular-desig(n|ns) 0 0 0 0 0 0

Molecular (dis-)similarity 0 0 0 0 0 0

Molecular graph 0 0 0 0 0 0

Molecular graphics 0 0 0 0 0 0

Molecular imaging|Molecular-imaging 0 0 0 0 0.001 0.001

Molecular interaction potentia(l|ls)|Molecular lipophilic potentia(l|ls) 0 0 0 0 0 0

Molecular orbital calculatio(n|ns) 0 0 0 0 0 0

Molecular shape 0 0 0 0 0 0

Molecular similarity searching 0 0 0 0 0 0

Molecular therapeuti(c|cs) 0 0 0 0 0 0

Molecular topology|Molecular-topology 0 0 0 0 0 0

Monooxygenase 0 0.001 0.001 0.001 0 0

Mulliken population analysis|Mulliken populatio(n|ns) 0 0 0 0 0 0

Multidimensional scaling 0 0 0 0 0 0

Multiobjective optimization|multiparameter optimisation 0 0 0 0 0 0

Multiple targe(t|ts)|multiple-targe(t|ts)|multitarget-directed ligan(d|ds)|MTDL|multitarget dru(g|gs)|multitarget drug discovery|MTDD

0 0 0 0 0 0

Multivariate statistics 0 0 0 0 0 0

Murcko assembly 0 0 0 0 0 0

Mutual prodru(g|gs) 0 0 0 0 0 0

National Institute for Health and Care Excellence|NICE 0 0 0 0 0 0

Natural Inhibito(r|rs) 0 0 0 0 0 0

N-dealkylation 0 0 0 0 0 0

Neglected diseas(e|es) 0 0 0 0 0 0

Nephron 0 0.001 0.001 0.001 0 0

Nerve termina(l|ls) 0 0.001 0.001 0.001 0 0

Neutral antagonis(t|ts) 0 0 0 0 0 0

New Chemical Entit(y|ies) 0 0 0 0 0 0

New drug application|New Drug Application/Marketing Authorization 0 0 0 0 0 0

Nicotinamide adenine dinucleotide 0 0 0 0 0 0.001

Non-bonded energy ter(m|ms) 0 0 0 0 0 0

Non-classical isostere 0 0 0 0 0 0

Non-competitive antagonism|Noncompetitive antagonist|Non-Competitive Inhibitor

0 0 0 0 0 0

No Observed Adverse Event Level|NOAEL 0 0 0 0 0 0

Nuclear hormone recepto(r|rs) 0 0 0 0 0 0

Nuclear Medicin(e|es) 0 0 0.001 0.001 0.001 0

Nuclear recepto(r|es) 0 0 0.001 0.001 0.001 0.001

Obviousness 0 0 0 0 0 0

Off-labe(l|ls)|Off labe(l|ls) 0 0 0 0 0 0.001

Off targe(t|ts)|off-targe(t|ts)|off-target profiling|off-target effec(t|ts) 0 0 0 0 0 0.001

Organic cation transporte(r|rs) 0 0 0 0 0 0

Orphan diseas(e|es)|orphan-diseas(e|es) 0 0 0 0 0 0

Orphan dru(g|gs)|orphan-dru(g|gs) 0 0 0 0 0 0

Orphan produc(t|ts)|orphan-produc(t|ts) 0 0 0 0 0 0

Orphan recepto(r|rs)|orphan-recepto(r|rs) 0 0 0 0 0 0

Orthogonal projections to latent structur(e|es)|O-PLS 0 0 0 0 0 0

Orthosteric inhibito(r|rs) 0 0 0 0 0 0

Osmosis 0 0 0 0 0 0

Overfitting|overtraining 0 0 0 0 0 0

Oxidases 0 0 0 0 0 0

Paracellular 0 0 0 0 0 0

Parallel artificial membrane permeability assay|PAMPA 0 0 0 0 0 0

Parallel synthesis 0 0 0 0 0 0

Paramete(r|rs) space 0 0 0 0 0 0

Pareto front 0 0 0 0 0 0

Pareto optimization 0 0 0 0 0 0

Partial atomic charg(e|es) 0 0 0 0 0 0

Partnership 0 0 0.001 0.001 0.001 0.001

Passive transpor(t|ts) 0 0 0 0 0 0

Patentability 0 0 0 0 0 0

PCIL0 calculatio(n|ns) 0 0 0 0 0 0

Peptidomimetic 0 0 0 0 0 0

Peptoid 0 0 0 0 0 0

Percentage ionised 0 0 0 0 0 0

Percutaneous Administration 0 0 0 0 0 0

Perenteral dosage 0 0 0 0 0 0

Peripheral Nervous system 0 0.001 0.001 0.001 0.001 0.001

Pfeiffer's rule 0 0 0 0 0 0

Phage display 0 0 0 0.001 0 0

Pharmacogenetics|Pharmacogenomics 0 0 0 0 0.001 0.001

Pharmacological Prob(e|es) 0 0 0 0 0 0

Pharmacopoeia 0 0 0 0 0 0

Pharmacovigilance 0 0 0 0 0 0

Phase 0 clinical studies|Phase 0 clinical trial 0 0 0 0 0 0

Phase 1 metabolism 0 0 0 0 0 0

Phase 2 metabolism 0 0 0 0 0 0

Phase I clinical studies|Phase I clinical trial|Phase 1 clinical trial 0 0 0 0 0 0

Phase II clinical studies|Phase II clinical trial|Phase 2 clinical trial 0 0 0 0 0 0

Phase III clinical studies|Phase III clinical trial|Phase 3 clinical trial 0 0 0 0 0 0

Phase IV clinical studies|Phase IV clinical trial|Phase 4 clinical trial 0 0 0 0 0 0

Phase zero|Phase O 0 0 0 0 0 0

Phosphotransferase 0 0.001 0 0 0 0

Physiological antagonism 0 0 0 0 0 0

Pinocytosis 0 0 0 0 0 0

Pivotal study 0 0 0 0 0 0

PLS latent variabl(e|es) 0 0 0 0 0 0

PLS loading 0 0 0 0 0 0

Polar surface area 0 0 0 0 0 0

Polymorph 0 0 0 0 0 0

Portal system 0 0 0 0 0 0

Pose diagram 0 0 0 0 0 0

Posterior probability 0 0 0 0 0 0

Post-marketing surveillance 0 0 0 0 0 0

Post synaptic membrane 0 0 0 0 0 0

Potential genotoxic impurity 0 0 0 0 0 0

Preclinical candidat(e|es) 0 0 0 0 0 0

Prediction se(t|ts) 0 0 0 0 0 0

Pre-systemic metabolism 0 0 0 0 0 0

Principal Investigator 0 0 0 0 0 0

Principal propert(y|ies) 0 0 0 0 0 0

Prio(n|ns) 0 0 0.001 0.001 0.001 0.001

Prior probability 0 0 0 0 0 0

Privileged structur(e|es)|Privileged scaffol(d|ds) 0 0 0 0 0 0

Projection to latent structur(e|es) 0 0 0 0 0 0

Proof of Concep(t|ts) 0 0 0 0 0 0.001

Property based drug design 0 0 0 0 0 0

Proteosome 0 0 0 0 0 0

Prototype dru(g|gs) 0 0 0 0 0 0

QM/MM 0 0 0 0 0 0

QTc interval|QT Interval 0 0 0.001 0.001 0.001 0.001

Qualified Person 0 0 0 0 0 0

Q wave 0 0 0 0 0 0

Radiolabelling 0 0 0 0 0 0

Randomisation 0 0 0 0 0 0.001

Rat sarcoma protei(n|ns) 0 0 0 0 0 0

Reactive metabolit(e|es) 0 0 0 0 0 0

Receptor domai(n|ns) 0 0 0 0 0 0

Receptor mapping 0 0 0 0 0 0

Receptor reserve 0 0 0 0 0 0

Receptor tone 0 0 0 0 0 0

Recursive partitioning 0 0 0 0 0 0

Reductases 0 0 0 0 0 0

Regularization 0 0 0 0 0 0

Regulatory Affai(r|rs) 0 0 0 0 0 0

Relative bioavailability 0 0 0 0 0 0

Renal tubule 0 0 0 0 0 0

Reporter assa(y|ies) 0 0 0 0 0 0.001

Reproductive Toxicology 0 0 0 0 0 0

Repurposing 0 0 0 0 0 0

Response scrambling 0 0 0 0 0 0

Retinoid recepto(r|rs)|Retinoi(d|ds) 0 0.001 0.002 0.001 0.001 0.001

Retrosynthesis 0 0 0 0 0 0

Retrovirus(e|es) 0 0.001 0.001 0.001 0 0

R-group decomposition 0 0 0 0 0 0

Rhodopsin family 0 0 0 0 0 0

Ridge regression 0 0 0 0 0 0

RNAi therapeuti(c|cs)|RNAi-therapeuti(c|cs) 0 0 0 0 0 0

Rotamer librar(y|ies) 0 0 0 0 0 0

Rule of five|Rule of three 0 0 0 0 0 0

Safety assessment candidate 0 0 0 0 0 0

Scatchard plot 0 0 0 0 0 0

Schild equation 0 0 0 0 0 0

Scintillation proximity assay 0 0 0 0 0 0

Second messenger 0 0.002 0.001 0.001 0.001 0

Secretin 0 0 0 0 0 0

Secretory mechanism 0 0 0 0 0 0

Self-organizing ma(p|ps) 0 0 0 0 0 0

Semi-empirical metho(d|ds)|Semi-empirical quantum chemical metho(d|ds)

0 0 0 0 0 0

Sensory nervous system 0 0 0 0 0 0

Sequential simplex method 0 0 0 0 0 0

Sequest 0 0 0 0 0 0

Serious Adverse Event 0 0 0 0 0 0

SIMCA 0 0 0 0 0 0

Simulated annealing 0 0 0 0 0 0

Single compartment model 0 0 0 0 0 0

Site-specific delivery 0 0 0 0 0 0

SMARTS 0 0 0 0 0 0

SMILES|simplified molecular input line entry system 0 0 0 0 0 0

SMIRKS 0 0 0 0 0 0

Soft dru(g|gs) 0 0 0 0 0 0

Solvent-accessible surface|Solvent accessible surface|SASA 0 0 0 0 0 0

Spare receptor 0 0 0 0 0 0

Specificity of a two-class mode(l|ls) 0 0 0 0 0 0

Split-and-mix synthesis 0 0 0 0 0 0

Spray-dry 0 0 0 0 0 0

Standard error of estimates|Standard error of prediction 0 0 0 0 0 0

Standard Operating Procedure 0 0 0 0 0 0

Stater-type orbitals 0 0 0 0 0 0

Stereoisomer|Stereo-isomer 0 0 0 0 0 0

STO-3G basis set 0 0 0 0 0 0

Structural alert 0 0 0 0 0 0

Structural Homology|Structural-Homology|Structural homologue|Structural-homologue

0 0 0 0 0 0

Structural keys 0 0 0 0 0 0

SBDD|Structure-based design|Structure based drug design|Structure-based drug design|structure based drug discovery|Structure-based design|Structure guided lead optimization|Receptor-based virtual screening|Target-based drug discovery

0 0 0 0 0 0

Structure-based pharmacophor(e|es)|structure based pharmacophor(e|es)|structure based virtual screening

0 0 0 0 0 0

Structure diagram 0 0 0 0 0 0

Structure-property correlatio(n|ns) 0 0 0 0 0 0

Study of structural basis for toxicity 0 0 0 0 0 0

Subcutaneous dosing 0 0 0 0 0 0

Substructure searching 0 0 0 0 0 0

Supersaturated solution 0 0 0 0 0 0

Supervised learning 0 0 0 0 0 0

Swain-Lupton paramete(r|rs) 0 0 0 0 0 0

Sympathetic nervous system 0 0.001 0.001 0.001 0 0.001

Synaptic cleft 0 0 0 0 0 0

Taft steric paramete(r|rs) 0 0 0 0 0 0

Tanimoto|Tanimoto similarity|Tanimoto-similarity|Tanimoto coefficient

0 0 0 0 0 0

Tautomer|tautomerism 0 0 0 0 0 0

Teratogen 0 0 0 0 0 0

Terminal half-life 0 0 0 0 0 0

Thermodynamic solubility 0 0 0 0 0 0

Three-dimensional database searching|3D database searching 0 0 0 0 0 0

Tool Compoun(d|ds) 0 0 0 0 0 0

Topliss tree 0 0 0 0 0 0

Topological index 0 0 0 0 0 0

Topological polar surface area|TPSA 0 0 0 0 0 0

Transcellular absorption|Transcellular fluid 0 0 0 0 0 0

Transcytosis 0 0 0 0 0 0

Transduction mechanism 0 0 0 0 0 0

Transition-state analo(g|gs) 0 0 0 0 0 0

Transpeptidases 0 0 0 0 0 0

True negative|true-negative|True positive|True-positive 0 0 0 0 0 0

Turbidimetric solubility 0 0 0 0 0 0

Tversky similarity 0 0 0 0 0 0

T wave 0 0 0 0 0 0

Two compartment model 0 0 0 0 0 0

Two state mode(l|ls) 0 0 0 0 0 0

Type 1 human adverse drug reactions|Type 2 human adverse drug reactions

0 0 0 0 0 0

Tyrosine kinase domain 0 0 0 0 0 0

Ultra-high-throughput screening|UHTS 0 0 0 0 0 0

Uncompetitive Inhibito(r|rs) 0 0 0 0 0 0

*Normalized term frequency is used as normalized Unigram score

S1-Table 2: 2-Keyword Unigram for India and World data. Table is sorted by India Unigram score . _mix has been used for combining similar terms with the main term in the following tables.

Term Normalized Unigram Score*

Term name India World 90-95

World 96-00

World 01-05

World 06-10

World 11-15

Compound_mix 0.286 0.193 0.208 0.222 0.22 0.217

Drug 0.145 0.089 0.087 0.089 0.09 0.095

Compound 0.12 0.056 0.059 0.07 0.076 0.078

Synthesis 0.088 0.061 0.055 0.053 0.049 0.048

Target_mix 0.088 0.126 0.148 0.153 0.154 0.156

Assay 0.063 0.047 0.047 0.046 0.044 0.045

Inhibitor 0.05 0.055 0.067 0.07 0.063 0.058

Receptor 0.046 0.099 0.11 0.103 0.092 0.082

Toxicity 0.043 0.021 0.022 0.023 0.023 0.024

Lead 0.041 0.025 0.032 0.037 0.041 0.044

Target 0.037 0.027 0.037 0.047 0.057 0.067

V Screening 0.035 0.022 0.026 0.03 0.033 0.036

Cluster 0.033 0.024 0.028 0.033 0.038 0.042

LBDD 0.03 0.019 0.027 0.03 0.03 0.026

Specificity 0.029 0.03 0.031 0.028 0.027 0.028

NMR 0.026 0.011 0.012 0.014 0.014 0.013

Analog 0.023 0.025 0.023 0.021 0.019 0.018

QSAR_mix 0.023 0.011 0.014 0.017 0.02 0.025

Docking 0.019 0.003 0.005 0.007 0.008 0.01

Electron microscopy 0.019 0.012 0.011 0.01 0.01 0.012

Spectroscopic 0.018 0.002 0.004 0.005 0.006 0.006

MD 0.017 0.007 0.009 0.014 0.019 0.023

X-ray 0.016 0.003 0.006 0.009 0.011 0.009

Physicochemical 0.014 0.003 0.002 0.003 0.004 0.005

DFT 0.013 0 0 0.003 0.006 0.007

Similarity 0.013 0.01 0.011 0.01 0.009 0.009

Correlation coefficient 0.012 0.007 0.009 0.009 0.01 0.01

Precision 0.012 0.008 0.009 0.011 0.012 0.014

Regression analysis 0.012 0.007 0.01 0.012 0.014 0.017

Algorithm 0.01 0.006 0.009 0.013 0.018 0.021

H-Bonding 0.01 0.001 0.002 0.003 0.003 0.003

Selectivity 0.009 0.006 0.007 0.008 0.008 0.009

IC50 0.008 0.006 0.006 0.003 0.002 0.004

Drug discovery 0.007 0.001 0.002 0.004 0.005 0.006

Drug resistance 0.007 0.002 0.002 0.003 0.003 0.004

Scaffold-hopping 0.007 0 0.001 0.003 0.006 0.008

Alignment 0.006 0.003 0.004 0.005 0.006 0.006

ANN 0.005 0.002 0.003 0.004 0.005 0.006

Free energy 0.005 0.001 0.001 0.002 0.002 0.002

HOMO/LUMO 0.005 0.001 0.001 0.002 0.002 0.002

Homolog 0.005 0.002 0.004 0.004 0.004 0.004

Hydrophobicity 0.005 0.002 0.002 0.002 0.002 0.003

QSAR 0.005 0 0 0.001 0.001 0.001

Descriptor 0.004 0.001 0.001 0.002 0.002 0.002

Molecular modeling 0.004 0.001 0.001 0.002 0.001 0.001

Quantum chemical 0.004 0 0 0.001 0.002 0.002

SAR 0.004 0.001 0.001 0.001 0.001 0.002

BLAST 0.003 0.002 0.002 0.002 0.002 0.002

FP/FN 0.003 0.005 0.005 0.004 0.004 0.004

Ki 0.003 0.005 0.005 0.003 0.002 0.003

Pharmacophore 0.003 0 0 0.001 0.001 0.001

Area under curve 0.002 0.001 0.002 0.002 0.002 0.004

Chemical structure 0.002 0.001 0.001 0.001 0.001 0.002

Combinatorial library 0.002 0.001 0.002 0.002 0.002 0.002

Concordance 0.002 0.002 0.002 0.003 0.003 0.003

Continuum 0.002 0.001 0.002 0.002 0.003 0.003

Drug interaction 0.002 0.001 0.002 0.002 0.002 0.002

ED50 0.002 0.004 0.003 0.002 0.001 0.001

Experimental design 0.002 0.001 0.001 0.003 0.003 0.003

Factorial design 0.002 0 0 0.001 0.001 0.001

Fingerprint 0.002 0.001 0.001 0.001 0.002 0.002

HBA/HBD 0.002 0 0.001 0.001 0.001 0.001

HTS 0.002 0 0.001 0.002 0.003 0.003

Mass spectroscopy 0.002 0 0 0.001 0.001 0.001

Molecular mechanics 0.002 0.001 0.001 0.001 0.001 0.001

Monte Carlo 0.002 0.001 0.002 0.003 0.004 0.004

Normalization 0.002 0.003 0.003 0.003 0.003 0.003

PCA 0.002 0.002 0.002 0.002 0.003 0.004

PDB 0.002 0 0 0.001 0.001 0.001

Phylogeny 0.002 0.001 0.001 0.002 0.002 0.003

Training/Test 0.002 0 0 0.001 0.001 0.001

Validation 0.002 0 0.001 0.001 0.002 0.002

Chemical diversity 0.001 0 0 0 0.001 0.001

Conformational analysis 0.001 0 0 0 0 0

Discriminant analysis 0.001 0.001 0.001 0.001 0.001 0.001

Drug cocktail 0.001 0.001 0.001 0.001 0.001 0.001

EC50 0.001 0.004 0.003 0.002 0.001 0.001

Error 0.001 0 0 0 0.001 0.001

GRID 0.001 0.001 0.001 0.001 0.002 0.002

Log P 0.001 0 0 0 0 0

Pattern recognition 0.001 0 0 0.001 0.001 0.001

PLS 0.001 0 0 0.001 0.001 0.002

Rational design 0.001 0 0.001 0.001 0.001 0.001

Sensitivity analysis 0.001 0 0.001 0.001 0.001 0.002

SFR 0.001 0 0 0 0 0

AMBER 0 0 0 0 0 0

Energy minimization 0 0 0 0 0 0

Simulated annealing 0 0 0 0 0 0

Structural Homology 0 0 0 0 0 0

TP/TN 0 0 0 0 0 0

*Normalized term frequency is used as normalized Unigram score

S1-Table 3: Bigram calculation using 2-Keyword set for India and World. Table is sorted by India Bigram score

Term Combination nPMI* Score

Term 1 Term 2 India World 90-95

World 96-00

World 01-05

World 06-10

World 11-15

QSAR_mix Regression analysis 0.844 0.91 0.91 0.902 0.892 0.892

Receptor Target_mix 0.788 0.895 0.867 0.826 0.785 0.744

QSAR SAR 0.761 0.727 0.733 0.716 0.727 0.697

Target_mix Target 0.739 0.57 0.579 0.614 0.654 0.69

Correlation coefficient QSAR_mix 0.738 0.726 0.692 0.692 0.711 0.715

QSAR_mix QSAR 0.699 0.531 0.527 0.564 0.541 0.504

FP/FN TP/TN 0.651 0.596 0.622 0.622 0.618 0.621

Compound_mix Drug 0.647 0.678 0.644 0.621 0.63 0.651

Compound Compound_mix 0.589 0.569 0.553 0.566 0.588 0.6

Algorithm ANN 0.517 0.426 0.416 0.387 0.386 0.383

MD Monte Carlo 0.478 0.494 0.498 0.487 0.469 0.439

IC50 Ki 0.461 0.398 0.404 0.415 0.392 0.339

H-Bonding X-ray 0.452 0.473 0.424 0.373 0.38 0.415

NMR Spectroscopic 0.441 0.436 0.441 0.446 0.454 0.475

Compound_mix Inhibitor 0.417 0.566 0.58 0.565 0.547 0.538

MD Molecular mechanics 0.411 0.392 0.395 0.391 0.436 0.436

Drug discovery Drug 0.394 0.339 0.383 0.433 0.457 0.466

Drug Drug resistance 0.393 0.382 0.404 0.412 0.417 0.432

Specificity TP/TN 0.37 0.292 0.304 0.313 0.302 0.294

NMR Synthesis 0.365 0.098 0.155 0.199 0.24 0.258

LBDD X-ray 0.361 0.242 0.298 0.316 0.326 0.336

FP/FN Specificity 0.359 0.322 0.338 0.338 0.326 0.318

Correlation coefficient Precision 0.359 0.186 0.203 0.205 0.202 0.187

Compound_mix LBDD 0.356 0.416 0.433 0.431 0.431 0.42

Analog SAR 0.355 0.288 0.298 0.296 0.316 0.323

ANN Cluster 0.354 0.226 0.243 0.266 0.283 0.302

Chemical structure NMR 0.343 0.259 0.254 0.288 0.311 0.356

Compound Synthesis 0.342 0.168 0.2 0.222 0.244 0.263

Drug discovery Target 0.338 0.19 0.217 0.242 0.232 0.212

Cluster Discriminant analysis 0.331 0.27 0.295 0.305 0.31 0.299

Chemical structure Compound 0.326 0.417 0.411 0.4 0.392 0.394

LBDD Receptor 0.325 0.408 0.387 0.376 0.361 0.354

Inhibitor SAR 0.322 0.148 0.174 0.179 0.218 0.249

Alignment Similarity 0.322 0.285 0.257 0.266 0.257 0.22

Precision Specificity 0.316 0.05 0.089 0.13 0.166 0.198

Compound NMR 0.309 0.276 0.3 0.312 0.314 0.321

Compound Physicochemical 0.306 0.322 0.323 0.301 0.29 0.28

Drug Drug interaction 0.305 0.355 0.377 0.384 0.384 0.382

LBDD Spectroscopic 0.304 0.196 0.197 0.207 0.198 0.209

Compound SAR 0.304 0.297 0.311 0.302 0.308 0.321

Compound QSAR 0.304 0.274 0.3 0.304 0.299 0.293

Drug discovery Target_mix 0.296 0.122 0.154 0.183 0.185 0.18

Drug discovery Inhibitor 0.294 0.148 0.147 0.149 0.177 0.204

IC50 Inhibitor 0.292 0.301 0.284 0.243 0.24 0.271

Correlation coefficient Regression analysis 0.292 0.337 0.311 0.264 0.198 0.159

Compound Pharmacophore 0.29 0.262 0.271 0.278 0.277 0.284

Drug cocktail Drug 0.289 0.338 0.343 0.338 0.336 0.348

LBDD NMR 0.288 0.118 0.17 0.206 0.216 0.219

LBDD Synthesis 0.283 0.075 0.112 0.156 0.192 0.216

Inhibitor Ki 0.283 0.295 0.238 0.177 0.152 0.169

Compound Descriptor 0.271 0.127 0.188 0.242 0.213 0.181

LBDD Target_mix 0.268 0.362 0.335 0.306 0.276 0.257

Assay IC50 0.267 0.118 0.151 0.207 0.244 0.275

Hydrophobicity Physicochemical 0.266 0.375 0.395 0.382 0.355 0.333

Inhibitor Target 0.264 0.027 0.056 0.113 0.153 0.187

Inhibitor Target_mix 0.263 0.092 0.121 0.167 0.205 0.227

Algorithm Cluster 0.263 0.145 0.156 0.178 0.185 0.179

Precision QSAR_mix 0.262 0.143 0.142 0.128 0.124 0.113

LBDD Molecular modeling 0.262 0.237 0.231 0.222 0.215 0.232

Concordance Specificity 0.262 0.139 0.153 0.165 0.175 0.177

Compound HOMO/LUMO 0.261 0.101 0.104 0.115 0.12 0.131

Homolog Similarity 0.259 0.241 0.263 0.206 0.166 0.119

Compound_mix Drug discovery 0.255 0.23 0.247 0.269 0.288 0.303

Pharmacophore Target_mix 0.254 0.187 0.165 0.144 0.157 0.154

Compound_mix Drug resistance 0.254 0.259 0.26 0.256 0.262 0.281

Cluster Similarity 0.254 0.127 0.144 0.17 0.166 0.148

Analog Synthesis 0.251 0.201 0.22 0.252 0.255 0.232

Inhibitor Molecular modeling 0.249 0.112 0.108 0.115 0.156 0.175

Compound IC50 0.247 0.243 0.257 0.237 0.242 0.311

Spectroscopic Synthesis 0.244 0.046 0.082 0.117 0.135 0.163

Docking V Screening 0.241 0.149 0.127 0.141 0.164 0.162

Selectivity Synthesis 0.237 0.096 0.141 0.181 0.208 0.236

SAR Synthesis 0.237 0.213 0.228 0.244 0.272 0.293

Pharmacophore Receptor 0.233 0.21 0.186 0.159 0.159 0.15

Homolog Target_mix 0.225 0.058 0.058 0.072 0.094 0.133

IC50 Synthesis 0.224 0.152 0.175 0.155 0.166 0.225

NMR X-ray 0.223 0.338 0.331 0.319 0.293 0.309

Algorithm Monte Carlo 0.222 0.337 0.33 0.289 0.285 0.268

Drug Rational design 0.22 0.196 0.193 0.203 0.186 0.158

Compound_mix Synthesis 0.22 0.122 0.146 0.158 0.169 0.173

Compound X-ray 0.216 0.114 0.16 0.18 0.272 0.235

Compound_mix QSAR 0.213 0.163 0.176 0.182 0.188 0.19

Compound Drug discovery 0.212 0.221 0.238 0.237 0.239 0.25

H-Bonding NMR 0.209 0.339 0.335 0.295 0.257 0.246

H-Bonding LBDD 0.209 0.212 0.215 0.204 0.232 0.237

Compound Spectroscopic 0.209 0.223 0.257 0.265 0.277 0.293

Algorithm Alignment 0.208 0.262 0.241 0.245 0.228 0.183

LBDD Selectivity 0.205 0.223 0.216 0.203 0.206 0.22

Compound_mix SAR 0.205 0.174 0.184 0.185 0.199 0.21

Compound_mix Physicochemical 0.205 0.17 0.169 0.162 0.169 0.171

Analog Inhibitor 0.203 0.203 0.19 0.164 0.159 0.138

Algorithm MD 0.203 0.286 0.265 0.235 0.218 0.193

Synthesis X-ray 0.202 0.019 0.102 0.172 0.183 0.217

Compound_mix Pharmacophore 0.202 0.167 0.169 0.181 0.194 0.197

Receptor SAR 0.199 0.117 0.12 0.103 0.102 0.095

Free energy LBDD 0.199 0.19 0.168 0.144 0.157 0.202

LBDD MD 0.198 0.029 0.016 0.003 0.017 0.05

Inhibitor Receptor 0.197 0.102 0.129 0.17 0.206 0.219

Compound_mix Drug interaction 0.197 0.241 0.243 0.239 0.242 0.249

Specificity V Screening 0.196 0.172 0.176 0.187 0.191 0.192

Drug interaction Inhibitor 0.196 0.105 0.194 0.184 0.202 0.233

Assay Specificity 0.195 0.178 0.164 0.167 0.17 0.166

Docking QSAR_mix 0.194 0.14 0.104 0.118 0.124 0.115

Compound_mix NMR 0.194 0.12 0.133 0.156 0.172 0.184

Rational design Target_mix 0.193 0.102 0.09 0.118 0.11 0.086

Analog Compound 0.193 0.229 0.22 0.205 0.192 0.178

FP/FN V Screening 0.192 0.276 0.282 0.257 0.243 0.248

Chemical structure Compound_mix 0.192 0.237 0.228 0.226 0.231 0.237

Analog IC50 0.19 0.252 0.237 0.192 0.18 0.206

Molecular modeling NMR 0.189 0.31 0.319 0.296 0.262 0.246

Molecular mechanics NMR 0.186 0.362 0.335 0.274 0.214 0.191

LBDD Target 0.186 0.068 0.106 0.105 0.104 0.106

Compound_mix Drug cocktail 0.186 0.229 0.221 0.21 0.212 0.226

Chemical structure Synthesis 0.186 0.085 0.105 0.129 0.144 0.173

Compound_mix IC50 0.185 0.213 0.21 0.185 0.185 0.224

Algorithm Similarity 0.185 0.087 0.098 0.136 0.145 0.171

SAR Target_mix 0.184 0.099 0.104 0.085 0.09 0.098

Analog Molecular modeling 0.183 0.222 0.237 0.218 0.217 0.199

IC50 Selectivity 0.182 0.262 0.252 0.205 0.211 0.245

Compound H-Bonding 0.179 0.16 0.184 0.186 0.232 0.215

MD X-ray 0.177 0.234 0.148 0.098 0.09 0.112

Receptor Target 0.176 0.065 0.078 0.102 0.121 0.137

Assay Precision 0.174 0.116 0.111 0.1 0.086 0.06

Molecular modeling Target_mix 0.173 0.091 0.089 0.079 0.078 0.083

Combinatorial library Target_mix 0.171 0.081 0.081 0.087 0.091 0.092

Compound LBDD 0.169 0.111 0.128 0.149 0.181 0.185

Inhibitor LBDD 0.166 0.061 0.055 0.064 0.078 0.098

EC50 Toxicity 0.166 0.053 0.101 0.229 0.252 0.256

Drug Inhibitor 0.166 0.08 0.123 0.161 0.187 0.212

Compound_mix Descriptor 0.166 0.032 0.07 0.112 0.101 0.077

Compound Selectivity 0.164 0.211 0.231 0.218 0.223 0.224

Compound_mix Rational design 0.164 0.151 0.152 0.151 0.146 0.135

Analog Selectivity 0.163 0.219 0.215 0.212 0.193 0.172

Molecular modeling Synthesis 0.162 0.131 0.135 0.175 0.191 0.203

Compound Molecular modeling 0.162 0.204 0.195 0.185 0.185 0.203

Assay EC50 0.162 0.04 0.086 0.144 0.168 0.193

Precision Regression analysis 0.157 0.093 0.075 0.054 0.046 0.04

Compound_mix X-ray 0.156 0.093 0.119 0.132 0.181 0.164

Correlation coefficient Specificity 0.151 0.003 0.011 0.037 0.055 0.064

Compound Inhibitor 0.151 0.153 0.134 0.105 0.116 0.137

Drug resistance Inhibitor 0.149 0.071 0.098 0.14 0.182 0.217

Assay Toxicity 0.149 0.033 0.055 0.084 0.109 0.119

Homolog Receptor 0.147 0.057 0.044 0.061 0.091 0.132

Compound Molecular mechanics 0.147 0.175 0.149 0.135 0.109 0.121

Compound EC50 0.145 0.113 0.147 0.172 0.181 0.209

Inhibitor Selectivity 0.144 0.105 0.112 0.104 0.123 0.131

Compound_mix Spectroscopic 0.142 0.115 0.126 0.136 0.148 0.166

Compound_mix Molecular modeling 0.14 0.13 0.124 0.125 0.135 0.147

Compound_mix HOMO/LUMO 0.14 0.036 0.044 0.049 0.05 0.061

Compound_mix Target_mix 0.138 0.112 0.13 0.146 0.154 0.155

Alignment Cluster 0.138 0.085 0.095 0.102 0.075 0.053

Drug cocktail Toxicity 0.135 0.218 0.233 0.217 0.194 0.199

Compound_mix Target 0.132 0.012 0.043 0.074 0.094 0.107

Analog LBDD 0.132 0.162 0.15 0.145 0.126 0.122

Inhibitor X-ray 0.131 0.117 0.097 0.066 0.067 0.089

Analog Compound_mix 0.13 0.169 0.168 0.153 0.14 0.123

Ki Receptor 0.129 0.138 0.11 0.088 0.105 0.142

Assay Concordance 0.129 0.096 0.109 0.107 0.122 0.099

Drug discovery Receptor 0.128 0.072 0.06 0.067 0.08 0.085

IC50 LBDD 0.127 0.185 0.13 0.069 0.073 0.098

Analog Hydrophobicity 0.127 0.172 0.172 0.15 0.125 0.123

Drug IC50 0.126 0.097 0.114 0.13 0.116 0.157

IC50 Target 0.125 0.01 0.026 0.051 0.052 0.074

Ki Target_mix 0.124 0.115 0.087 0.06 0.075 0.103

Inhibitor Synthesis 0.124 0.225 0.212 0.176 0.151 0.122

H-Bonding Synthesis 0.123 0.052 0.074 0.112 0.131 0.144

Analog X-ray 0.123 0.163 0.164 0.17 0.137 0.137

Algorithm Specificity 0.123 0.014 0.043 0.065 0.079 0.091

Molecular modeling Receptor 0.122 0.098 0.097 0.085 0.079 0.096

Drug Toxicity 0.121 0.181 0.184 0.167 0.164 0.166

Receptor Selectivity 0.119 0.171 0.148 0.106 0.096 0.074

Compound_mix Log P 0.119 0.146 0.14 0.145 0.142 0.143

Compound_mix Mass spectroscopy 0.116 0.082 0.093 0.068 0.071 0.087

Assay V Screening 0.116 0.097 0.102 0.131 0.147 0.138

Selectivity Target_mix 0.115 0.158 0.137 0.099 0.097 0.084

Analog Ki 0.114 0.239 0.207 0.124 0.107 0.097

Compound Toxicity 0.113 0.208 0.186 0.18 0.168 0.175

Algorithm QSAR_mix 0.111 0.056 0.055 0.032 0.025 0.008

Specificity Target 0.108 0.101 0.097 0.076 0.067 0.05

IC50 Toxicity 0.108 0.052 0.093 0.115 0.107 0.15

Drug interaction Toxicity 0.108 0.203 0.206 0.186 0.193 0.171

Compound_mix Selectivity 0.107 0.136 0.144 0.136 0.142 0.144

NMR Physicochemical 0.106 0.156 0.154 0.13 0.144 0.14

Drug Physicochemical 0.106 0.035 0.082 0.085 0.104 0.121

Docking Specificity 0.106 0.088 0.102 0.101 0.119 0.124

Analog H-Bonding 0.106 0.181 0.191 0.151 0.117 0.114

Compound_mix H-Bonding 0.105 0.096 0.103 0.096 0.128 0.122

Analog Target_mix 0.103 0.132 0.097 0.07 0.053 0.03

Selectivity Target 0.102 0.07 0.083 0.073 0.091 0.094

Compound_mix Receptor 0.101 0.132 0.148 0.16 0.166 0.162

Analog Receptor 0.101 0.153 0.112 0.089 0.074 0.055

Ki LBDD 0.1 0.193 0.148 0.066 0.054 0.085

Compound Hydrophobicity 0.1 0.214 0.227 0.211 0.194 0.19

Cluster Concordance 0.1 0.109 0.093 0.081 0.082 0.081

Compound_mix Toxicity 0.099 0.158 0.144 0.142 0.145 0.154

ANN MD 0.098 0.253 0.231 0.15 0.118 0.09

Compound_mix EC50 0.097 0.116 0.131 0.125 0.132 0.149

Assay FP/FN 0.095 0.141 0.122 0.114 0.12 0.12

Compound_mix Molecular mechanics 0.091 0.095 0.078 0.058 0.048 0.061

IC50 Target_mix 0.089 0.175 0.13 0.076 0.052 0.055

Compound Ki 0.089 0.171 0.164 0.084 0.051 0.068

Combinatorial library Compound_mix 0.089 0.014 0.109 0.102 0.083 0.082

BLAST Cluster 0.089 0.122 0.096 0.107 0.101 0.078

Physicochemical Synthesis 0.088 0.056 0.073 0.076 0.091 0.113

ED50 Receptor 0.087 0.172 0.136 0.064 0.055 0.055

Drug EC50 0.087 0.036 0.051 0.064 0.083 0.108

Similarity X-ray 0.086 0.145 0.155 0.149 0.119 0.105

QSAR_mix Specificity 0.086 0.005 0.01 0.029 0.043 0.044

Selectivity Specificity 0.084 0.121 0.12 0.115 0.119 0.106

Compound_mix Ki 0.084 0.166 0.133 0.074 0.048 0.061

Analog NMR 0.084 0.135 0.141 0.13 0.127 0.13

MD NMR 0.083 0.236 0.224 0.145 0.105 0.087

Analog Target 0.083 0.019 0.032 0.026 0.022 0.007

Hydrophobicity Synthesis 0.082 0.112 0.124 0.127 0.145 0.158

Lead Toxicity 0.081 0.029 0.022 0.034 0.029 0.025

Compound Target 0.081 0.037 0.038 0.036 0.04 0.047

Assay Compound 0.081 0.085 0.088 0.098 0.106 0.116

Compound Lead 0.078 0.02 0.034 0.047 0.044 0.044

Algorithm V Screening 0.078 0.024 0.023 0.027 0.021 0.019

Compound Drug 0.075 0.105 0.113 0.097 0.096 0.116

EC50 Receptor 0.073 0.257 0.241 0.155 0.117 0.109

Assay Inhibitor 0.072 0.043 0.059 0.084 0.106 0.131

Ki Synthesis 0.069 0.094 0.105 0.056 0.046 0.063

ED50 Inhibitor 0.069 0.117 0.098 0.053 0.037 0.042

Compound_mix Hydrophobicity 0.069 0.113 0.117 0.107 0.101 0.106

QSAR_mix V Screening 0.068 0.016 0.012 0.018 0.021 0.012

LBDD Similarity 0.068 0.059 0.029 0.012 0.03 0.02

Analog Drug 0.067 0.054 0.081 0.077 0.079 0.078

EC50 Target_mix 0.066 0.224 0.204 0.12 0.088 0.084

EC50 Inhibitor 0.065 0.165 0.16 0.125 0.132 0.153

Chemical structure Drug 0.064 0.097 0.09 0.105 0.092 0.101

Drug ED50 0.063 0.104 0.122 0.11 0.08 0.073

Assay Drug resistance 0.063 0.068 0.093 0.099 0.1 0.1

Cluster FP/FN 0.062 0.033 0.035 0.041 0.038 0.028

Target Toxicity 0.061 0.059 0.052 0.05 0.047 0.047

EC50 Synthesis 0.061 0.059 0.073 0.056 0.076 0.122

Compound Free energy 0.058 0.109 0.102 0.106 0.099 0.116

Specificity Target_mix 0.052 0.049 0.035 0.022 0.021 0.013

Lead V Screening 0.052 0.005 0.013 0.021 0.015 0.015

Assay Target 0.052 0.073 0.05 0.047 0.057 0.086

Assay Synthesis 0.05 0.043 0.047 0.048 0.045 0.044

Cluster QSAR_mix 0.048 0.021 0.01 0.02 0.013 0.017

Compound_mix ED50 0.047 0.121 0.121 0.077 0.047 0.042

Assay Compound_mix 0.047 0.033 0.045 0.058 0.07 0.091

Synthesis Target 0.046 0.036 0.041 0.038 0.037 0.032

LBDD Specificity 0.046 0.121 0.09 0.059 0.037 0.033

Compound_mix Free energy 0.045 0.057 0.048 0.039 0.043 0.073

Analog Spectroscopic 0.045 0.099 0.095 0.093 0.093 0.126

Synthesis Target_mix 0.041 0.073 0.074 0.056 0.048 0.029

Drug Hydrophobicity 0.041 0.07 0.081 0.076 0.066 0.072

Cluster Regression analysis 0.041 0.019 0.007 0.008 0.002 0.007

Specificity X-ray 0.04 0.106 0.145 0.124 0.098 0.087

Assay Target_mix 0.04 0.047 0.038 0.041 0.054 0.075

Compound Target_mix 0.039 0.048 0.037 0.018 0.017 0.023

ED50 Target_mix 0.038 0.144 0.109 0.044 0.027 0.026

Compound ED50 0.037 0.153 0.156 0.091 0.051 0.038

Receptor Synthesis 0.035 0.079 0.081 0.058 0.051 0.027

Algorithm Precision 0.034 0.113 0.111 0.109 0.102 0.122

IC50 Receptor 0.033 0.2 0.153 0.085 0.049 0.034

Cluster Specificity 0.033 0.016 0.027 0.04 0.051 0.061

Assay Selectivity 0.033 0.044 0.057 0.036 0.067 0.076

FP/FN Lead 0.031 0.04 0.016 0.023 0.044 0.044

Drug resistance Toxicity 0.03 0.132 0.119 0.1 0.089 0.072

Similarity Specificity 0.026 0.035 0.048 0.05 0.035 0.017

Drug Selectivity 0.025 0.064 0.063 0.052 0.054 0.068

Inhibitor Toxicity 0.024 0.011 0.04 0.063 0.083 0.093

Compound PCA 0.024 0.021 0.025 0.055 0.067 0.061

Assay Receptor 0.023 0.034 0.03 0.035 0.046 0.059

Assay Ki 0.023 0.045 0.047 0.038 0.055 0.08

Precision V Screening 0.02 0.053 0.039 0.037 0.034 0.032

Synthesis Toxicity 0.014 0.006 0.021 0.014 0.025 0.042

Analog Toxicity 0.009 0.072 0.085 0.074 0.052 0.045

Compound Drug interaction 0.008 0.094 0.088 0.088 0.061 0.058

Analog Assay 0.008 0.047 0.042 0.026 0.024 0.013

*nPMI: Normalized Pointwise Mutual Information

S1-Table 4: Trigram calculation using 2-Keyword set for India and World. Table is sorted by India Trigram score. Due to the large table size only common entry in all six data sets are shown here.

Term Combination nPMI* Score

Term 1 Term 2 Term 3 India World 90-95

World 96-00

World 01-05

World 06-10

World 11-15

Target Compound_mix Target_mix 0.314 0.117 0.144 0.173 0.183 0.195

Target Compound Target_mix 0.305 0.061 0.116 0.283 0.327 0.292

Drug discovery Compound Drug 0.292 0.144 0.149 0.188 0.202 0.185

Receptor Compound_mix Target_mix 0.286 0.288 0.291 0.289 0.272 0.259

IC50 Assay Compound_mix 0.24 0.114 0.108 0.13 0.125 0.121

Drug discovery Compound_mix Target_mix 0.218 0.137 0.171 0.191 0.185 0.181

Receptor Compound Target_mix 0.203 0.077 0.127 0.285 0.302 0.239

Target_mix Compound_mix Receptor 0.2 0.172 0.162 0.139 0.097 0.062

Receptor Synthesis Target_mix 0.177 0.041 0.019 0.045 0.054 0.122

Pharmacophore Compound_mix Target_mix 0.177 0.176 0.153 0.132 0.145 0.144

LBDD Compound_mix Target_mix 0.173 0.389 0.365 0.318 0.276 0.258

LBDD Compound_mix Receptor 0.168 0.344 0.317 0.272 0.226 0.205

Inhibitor Compound_mix Target_mix 0.159 0.118 0.152 0.18 0.204 0.229

Chemical structure Compound Drug 0.147 0.077 0.06 0.094 0.085 0.076

Drug discovery Compound_mix Target 0.132 0.278 0.197 0.177 0.157 0.14

Pharmacophore Compound_mix Receptor 0.112 0.153 0.123 0.087 0.074 0.059

Target_mix Compound_mix Target 0.111 0.247 0.083 0.056 0.059 0.073

IC50 Compound Target_mix 0.104 0.082 0.119 0.187 0.193 0.207

SAR Compound_mix Target_mix 0.103 0.073 0.093 0.065 0.072 0.087

Drug resistance Assay Compound_mix 0.102 0.107 0.1 0.07 0.042 0.009

EC50 Assay Compound_mix 0.101 0.01 0.027 0.061 0.066 0.061

Drug discovery Drug Inhibitor 0.097 0.105 0.07 0.033 0.017 0.007

Chemical structure Compound Target_mix 0.096 0.104 0.167 0.243 0.256 0.227

Drug discovery Compound_mix Drug 0.089 0.054 0.069 0.085 0.088 0.085

Drug resistance Compound_mix Drug 0.088 0.061 0.073 0.081 0.08 0.079

LBDD Compound Target_mix 0.087 0.041 0.079 0.207 0.225 0.19

Molecular modeling Compound_mix Target_mix 0.084 0.058 0.051 0.038 0.038 0.047

SAR Analog Compound_mix 0.083 0.026 0.038 0.026 0.047 0.063

Chemical structure Compound Compound_mix 0.081 0.081 0.086 0.086 0.081 0.079

Selectivity Compound Target_mix 0.077 0.099 0.147 0.236 0.257 0.204

SAR Compound_mix Synthesis 0.076 0.099 0.088 0.079 0.086 0.105

Drug interaction Compound_mix Drug 0.068 0.057 0.068 0.076 0.074 0.07

Drug cocktail Compound_mix Drug 0.065 0.054 0.062 0.066 0.064 0.064

Drug interaction Compound Drug 0.064 0.023 0.011 0.049 0.033 0.01

Analog Compound Target_mix 0.063 0.007 0.066 0.183 0.19 0.135

Drug interaction Drug Inhibitor 0.042 0.062 0.114 0.073 0.057 0.056

Inhibitor Compound_mix Receptor 0.042 0.042 0.061 0.066 0.068 0.064

Pharmacophore Compound Compound_mix 0.031 0.002 0.002 0.013 0.01 0.018

SAR Compound Compound_mix 0.028 0.003 0.015 0.014 0.017 0.023

QSAR Compound Compound_mix 0.022 0.006 0.023 0.023 0.02 0.022

Drug Compound_mix Target_mix 0.021 0.015 0.035 0.067 0.085 0.103

Target Specificity Target_mix 0.012 0.026 0.076 0.114 0.11 0.178

Inhibitor Compound_mix Target 0.01 0.152 0.029 0.026 0.051 0.088

Spectroscopic Compound_mix NMR 0.005 0.008 0.01 0.008 0.004 0.014

*nPMI: Normalized Pointwise Mutual Information

S1-Table 5: 3-Keyword based Bigram analysis

Term 1 Term 2 nPMI

3D-QSAR CoMFA 0.829

3D-QSAR QSAR 0.805

3D-QSAR Train/Test 0.743

3D-QSAR Molecular similarity 0.74

3D-QSAR SAR 0.619

3D-QSAR Pharmacophore 0.607

3D-QSAR Descriptor 0.454

3D-QSAR Docking 0.399

3D-QSAR Molecular modeling 0.381

3D-QSAR Hydrophobic 0.372

3D-QSAR Similarity 0.358

3D-QSAR Template 0.307

3D-QSAR LBDD 0.28

3D-QSAR Scaffold 0.279

3D-QSAR Analog 0.265

3D-QSAR Receptor 0.231

3D-QSAR Kinase 0.229

3D-QSAR Target_mix 0.209

3D-QSAR Affinity 0.191

3D-QSAR Target 0.186

3D-QSAR V Screening 0.181

3D-QSAR Compound_mix 0.178

3D-QSAR Lead 0.129

3D-QSAR Enzyme 0.11

3D-QSAR Drug 0.073

ABC protein Multi drug resistance 0.5

ABC protein Drug 0.166

ABC protein Compound_mix 0.097

ADME Drug like 0.56

ADME Pharmacophore 0.463

ADME Docking 0.45

ADME in silico 0.439

ADME QSAR 0.397

ADME IC50 0.337

ADME V Screening 0.303

ADME LBDD 0.275

ADME Metabolism|Metabolite 0.245

ADME Target 0.241

ADME MD 0.231

ADME Affinity 0.227

ADME Lead 0.219

ADME Target_mix 0.217

ADME Analog 0.211

ADME Receptor 0.191

ADME Drug 0.188

ADME Compound_mix 0.171

ADME Enzyme 0.118

ADMET in silico 0.462

ADMET Docking 0.458

ADMET Target 0.295

ADMET V Screening 0.287

ADMET Affinity 0.272

ADMET LBDD 0.255

ADMET Target_mix 0.244

ADMET Metabolism|Metabolite 0.219

ADMET Drug 0.181

ADMET Lead 0.162

ADMET Compound_mix 0.155

Adverse-effect Placebo 0.158

Adverse-effect Efficacy 0.133

Adverse-effect Drug 0.085

Adverse-effect Systemic 0.041

Adverse-effect Compound_mix 0.037

Adverse-effect Metabolism|Metabolite 0.034

Adverse-effect Receptor 0.029

Adverse-effect Hormone 0.021

Adverse-effect Target_mix 0.007

Affinity Docking 0.321

Affinity LBDD 0.29

Affinity Intercalation 0.267

Affinity Molecular modeling 0.255

Affinity in silico 0.249

Affinity Receptor 0.244

Affinity Hydrophobic 0.239

Affinity QSAR 0.225

Affinity Cooperativity 0.22

Affinity Target_mix 0.214

Affinity Homolog 0.211

Affinity PDB 0.206

Affinity Ki 0.204

Affinity Drug like 0.199

Affinity Pharmacophore 0.196

Affinity CoMFA 0.196

Affinity Site-directed mutagenesis 0.192

Affinity Cheminformatics 0.192

Affinity Descriptor 0.177

Affinity SAR 0.176

Affinity MD 0.17

Affinity Train/Test 0.165

Affinity Alpha-helix 0.159

Affinity Analog 0.157

Affinity Proteinase 0.154

Affinity IC50 0.154

Affinity G Protein 0.15

Affinity Target 0.14

Affinity Template 0.137

Affinity Antagonist 0.136

Affinity Protease 0.134

Affinity Wild-type 0.132

Affinity Nucleic acid 0.132

Affinity Potency 0.131

Affinity Beta-barrel 0.129

Affinity Agonist 0.128

Affinity Enzyme 0.126

Affinity Combinatorial library 0.121

Affinity Clone 0.114

Affinity HTS 0.11

Affinity Kinase 0.094

Affinity Similarity 0.089

Affinity Assay 0.089

Affinity Scaffold 0.084

Affinity Compound_mix 0.083

Affinity Fragment 0.082

Affinity Bioinformatics 0.066

Affinity Nucleoside 0.061

Affinity Hydrophilic 0.059

Affinity V Screening 0.044

Affinity Lead 0.043

Affinity Hormone 0.036

Affinity Diversity 0.021

Affinity Cluster 0.018

Affinity Genome 0.012

Affinity Drug 0.004

Agonist Antagonist 0.592

Agonist Partial agonist 0.568

Agonist Receptor 0.482

Agonist G Protein 0.425

Agonist Nuclear hormone receptor 0.383

Agonist Target_mix 0.371

Agonist Pharmacophore 0.224

Agonist Hormone 0.219

Agonist ED50 0.218

Agonist LBDD 0.181

Agonist SAR 0.158

Agonist Placebo 0.151

Agonist Analog 0.145

Agonist Potency 0.144

Agonist QSAR 0.117

Agonist Compound_mix 0.101

Agonist Drug 0.1

Agonist Target 0.098

Agonist Kinase 0.084

Agonist Docking 0.073

Agonist Efficacy 0.058

Agonist Metabolism|Metabolite 0.046

Agonist MD 0.018

Alpha-helix Beta-barrel 0.715

Alpha-helix Hydrophobic 0.289

Alpha-helix MD 0.223

Alpha-helix Enzyme 0.066

Alpha-helix Lead 0.048

Alpha-helix Compound_mix 0.005

Analog SAR 0.355

Analog QSAR 0.318

Analog CoMFA 0.279

Analog Train/Test 0.265

Analog Descriptor 0.26

Analog Pharmacophore 0.251

Analog Molecular similarity 0.246

Analog Lipinski 0.242

Analog Double-blind study 0.231

Analog Potency 0.215

Analog Docking 0.215

Analog Medicinal chemistry 0.21

Analog Lipophilicity 0.21

Analog IC50 0.19

Analog Placebo 0.187

Analog Molecular modeling 0.183

Analog Drug like 0.173

Analog Scaffold 0.157

Analog Prodrug 0.148

Analog PDB 0.139

Analog Combinatorial library 0.138

Analog LBDD 0.132

Analog Hydrophobic 0.13

Analog Compound_mix 0.13

Analog Efficacy 0.126

Analog Ki 0.115

Analog Nucleic acid 0.114

Analog Nucleoside 0.104

Analog in silico 0.104

Analog Target_mix 0.103

Analog Receptor 0.101

Analog Antagonist 0.096

Analog Target 0.092

Analog Template 0.088

Analog Hormone 0.082

Analog Homolog 0.082

Analog Drug 0.067

Analog Lead 0.061

Analog Pharmacokinetics 0.052

Analog MD 0.042

Analog Kinase 0.036

Analog Similarity 0.025

Analog Protease 0.02

Analog V Screening 0.018

Analog Assay 0.008

Analog Enzyme 0.001

Antagonist Receptor 0.511

Antagonist Target_mix 0.396

Antagonist G Protein 0.343

Antagonist ED50 0.215

Antagonist Hormone 0.173

Antagonist SAR 0.15

Antagonist LBDD 0.13

Antagonist QSAR 0.125

Antagonist Potency 0.121

Antagonist Kinase 0.099

Antagonist Compound_mix 0.095

Antagonist Placebo 0.089

Antagonist Drug 0.089

Antagonist Docking 0.073

Antagonist Target 0.055

Antagonist Efficacy 0.022

Antagonist Metabolism|Metabolite 0.017

Antagonist Polymorphism 0.014

Assay IC50 0.267

Assay Hapten 0.208

Assay Enzyme 0.193

Assay Mutagen 0.19

Assay HTS 0.179

Assay EC50 0.162

Assay Potency 0.136

Assay V Screening 0.116

Assay Biomarker 0.102

Assay Nucleic acid 0.098

Assay Chemical database 0.091

Assay Intercalation 0.085

Assay Therapeutic index 0.081

Assay Scaffold 0.08

Assay Pharmacokinetics 0.071

Assay Proteinase 0.066

Assay Chemokine 0.065

Assay siRNA 0.062

Assay Multi drug resistance 0.059

Assay P-glycoprotein 0.058

Assay Docking 0.055

Assay Protease 0.052

Assay ED50 0.05

Assay Targeted drug delivery 0.047

Assay Compound_mix 0.047

Assay Target 0.046

Assay in silico 0.046

Assay Carcinogen 0.046

Assay Clone 0.045

Assay SAR 0.042

Assay Pharmacophore 0.042

Assay Target_mix 0.04

Assay Fragment 0.037

Assay Oncogene 0.036

Assay Molecular target 0.036

Assay Kinase 0.035

Assay Combinatorial library 0.035

Assay Wild-type 0.034

Assay Nucleoside 0.029

Assay Cytochrome 0.025

Assay Receptor 0.023

Assay Drug 0.021

Assay Genome 0.018

Assay Ki 0.016

Assay Hydrophilic 0.016

Assay Template 0.014

Assay Molecular modeling 0.013

Assay Beta-barrel 0.012

Assay RNAi 0.011

Assay Efficacy 0.007

Assay Microarray 0.004

Assay Polymorphism 0.003

Assay Hormone 0.002

Beta-barrel Hydrophobic 0.307

Beta-barrel Protease 0.221

Beta-barrel Homolog 0.213

Beta-barrel MD 0.211

Beta-barrel Similarity 0.186

Beta-barrel Fragment 0.101

Beta-barrel Docking 0.093

Beta-barrel Cluster 0.093

Beta-barrel LBDD 0.08

Beta-barrel Target 0.052

Beta-barrel Enzyme 0.045

Beta-barrel Target_mix 0.018

Beta-barrel Lead 0.014

Beta-barrel Genome 0.013

Bioinformatics in silico 0.344

Bioinformatics Genome 0.331

Bioinformatics microRNA 0.322

Bioinformatics PDB 0.282

Bioinformatics Microarray 0.279

Bioinformatics Homolog 0.253

Bioinformatics Docking 0.205

Bioinformatics Target 0.195

Bioinformatics Nucleoside 0.187

Bioinformatics Similarity 0.186

Bioinformatics Target_mix 0.147

Bioinformatics Kinase 0.109

Bioinformatics Diversity 0.099

Bioinformatics Cluster 0.08

Bioinformatics MD 0.074

Bioinformatics LBDD 0.064

Bioinformatics Receptor 0.061

Bioinformatics Hydrophobic 0.061

Bioinformatics V Screening 0.052

Bioinformatics Metabolism|Metabolite 0.051

Bioinformatics Enzyme 0.035

Bioinformatics Lead 0.027

Bioinformatics Drug 0.018

Biological agent Compound_mix 0.069

Biomarker microRNA 0.254

Biomarker Carcinogen 0.244

Biomarker Microarray 0.227

Biomarker Epigenetic 0.227

Biomarker Oncogene 0.224

Biomarker Xenobiotic 0.223

Biomarker Chemokine 0.175

Biomarker Target 0.108

Biomarker Enzyme 0.092

Biomarker Target_mix 0.085

Biomarker Metabolism|Metabolite 0.084

Biomarker Genome 0.077

Biomarker Kinase 0.072

Biomarker V Screening 0.062

Biomarker Polymorphism 0.045

Biomarker Lead 0.044

Biomarker in silico 0.04

Biomarker Receptor 0.03

Biomarker Systemic 0.023

Biomarker Hormone 0.016

Biomarker Nucleoside 0.014

Biotransformation Cytochrome 0.437

Biotransformation Carcinogen 0.338

Biotransformation Metabolism|Metabolite 0.294

Biotransformation Enzyme 0.2

Biotransformation Compound_mix 0.073

Biotransformation Drug 0.066

Carcinogen Mutagen 0.46

Carcinogen Xenobiotic 0.422

Carcinogen Cytochrome 0.343

Carcinogen Enzyme 0.193

Carcinogen Metabolism|Metabolite 0.161

Carcinogen Efficacy 0.069

Carcinogen Compound_mix 0.038

Carcinogen Target 0.006

Catabolism Metabolism|Metabolite 0.294

Catabolism Enzyme 0.196

Catabolism Receptor 0.052

Catabolism Lead 0.035

Catabolism Target_mix 0.032

Catabolism Compound_mix 0.028

Chemical database Pharmacophore 0.485

Chemical database QSAR 0.388

Chemical database V Screening 0.367

Chemical database Docking 0.359

Chemical database Scaffold 0.343

Chemical database in silico 0.322

Chemical database Target 0.279

Chemical database Lead 0.236

Chemical database LBDD 0.231

Chemical database Target_mix 0.227

Chemical database Drug 0.191

Chemical database Compound_mix 0.17

Chemical database Receptor 0.125

Chemical database Enzyme 0.108

Chemical diversity Diversity 0.617

Chemical diversity Similarity 0.256

Chemical diversity Cluster 0.223

Chemical diversity LBDD 0.138

Chemical diversity V Screening 0.131

Chemical diversity Genome 0.129

Chemical diversity Compound_mix 0.079

Chemical diversity Target 0.069

Chemical diversity Target_mix 0.036

Chemical diversity Drug 0.03

Cheminformatics Docking 0.319

Cheminformatics in silico 0.301

Cheminformatics MD 0.258

Cheminformatics Target 0.235

Cheminformatics V Screening 0.197

Cheminformatics Target_mix 0.197

Cheminformatics LBDD 0.173

Cheminformatics Genome 0.158

Cheminformatics Receptor 0.135

Cheminformatics Lead 0.119

Cheminformatics Drug 0.114

Cheminformatics Compound_mix 0.085

Cheminformatics Enzyme 0.052

Chemokine Receptor 0.336

Chemokine Target_mix 0.263

Chemokine LBDD 0.214

Chemokine Kinase 0.165

Chemokine Polymorphism 0.153

Chemokine Target 0.143

Chemokine Nucleoside 0.1

Chemokine Systemic 0.056

Chemokine Lead 0.04

Chemokine Compound_mix 0.022

CLOGP Compound_mix 0.133

Clone Genome 0.252

Clone Diversity 0.234

Clone Fragment 0.229

Clone Similarity 0.22

Clone Nucleoside 0.204

Clone Homolog 0.187

Clone V Screening 0.119

Clone Cluster 0.113

Clone Enzyme 0.076

Clone Target 0.006

Cluster Diversity 0.308

Cluster Similarity 0.29

Cluster Polymorphism 0.181

Cluster Genome 0.177

Cluster Microarray 0.167

Cluster Fingerprint 0.165

Cluster Fragment 0.156

Cluster Nucleoside 0.12

Cluster microRNA 0.112

Cluster Descriptor 0.099

Cluster in silico 0.085

Cluster Hydrophobic 0.073

Cluster MD 0.069

Cluster LBDD 0.069

Cluster Codon 0.067

Cluster Stem cell 0.058

Cluster Homolog 0.044

Cluster Elimination 0.044

Cluster Template 0.037

Cluster Hydrophilic 0.011

Codon Nucleoside 0.348

Codon Polymorphism 0.337

Codon Genome 0.312

Codon Wild-type 0.202

Codon Fragment 0.199

Codon in silico 0.147

Codon Diversity 0.143

Codon V Screening 0.074

Codon Hydrophobic 0.07

Coenzyme Metabolism|Metabolite 0.212

Coenzyme Enzyme 0.212

Coenzyme Kinase 0.14

Coenzyme Target 0.087

Coenzyme Target_mix 0.058

Coenzyme Efficacy 0.058

Coenzyme Compound_mix 0.054

Coenzyme Drug 0.041

Combinatorial library Descriptor 0.35

Combinatorial library Pharmacophore 0.317

Combinatorial library QSAR 0.305

Combinatorial library in silico 0.229

Combinatorial library Scaffold 0.219

Combinatorial library Target 0.197

Combinatorial library Docking 0.191

Combinatorial library Target_mix 0.171

Combinatorial library V Screening 0.17

Combinatorial library Kinase 0.162

Combinatorial library Diversity 0.132

Combinatorial library Receptor 0.121

Combinatorial library Lead 0.118

Combinatorial library LBDD 0.113

Combinatorial library Genome 0.108

Combinatorial library Drug 0.09

Combinatorial library Compound_mix 0.089

Combinatorial library Efficacy 0.043

Combinatorial library Enzyme 0.028

CoMFA Molecular similarity 0.865

CoMFA Train/Test 0.728

CoMFA QSAR 0.725

CoMFA SAR 0.56

CoMFA Similarity 0.464

CoMFA Pharmacophore 0.418

CoMFA Descriptor 0.375

CoMFA Docking 0.369

CoMFA Hydrophobic 0.354

CoMFA Template 0.333

CoMFA LBDD 0.269

CoMFA Target_mix 0.204

CoMFA Target 0.198

CoMFA Receptor 0.195

CoMFA Kinase 0.185

CoMFA Compound_mix 0.166

CoMFA Enzyme 0.111

CoMFA Drug 0.05

Compound_mix Drug 0.647

Compound_mix LBDD 0.356

Compound_mix Drug delivery 0.291

Compound_mix QSAR 0.213

Compound_mix SAR 0.205

Compound_mix Pharmacophore 0.202

Compound_mix Targeted drug delivery 0.186

Compound_mix Drug cocktail 0.186

Compound_mix IC50 0.185

Compound_mix Drug like 0.182

Compound_mix Drug targeting 0.175

Compound_mix Docking 0.172

Compound_mix Solubility 0.17

Compound_mix New Chemical Entity 0.169

Compound_mix Descriptor 0.166

Compound_mix SBDD 0.164

Compound_mix Pharmacokinetics 0.164

Compound_mix Multi drug resistance 0.163

Compound_mix Lipinski 0.162

Compound_mix Prodrug 0.16

Compound_mix Train/Test 0.156

Compound_mix P-glycoprotein 0.156

Compound_mix Drug disposition 0.155

Compound_mix Lead optimization 0.153

Compound_mix Molecular similarity 0.152

Compound_mix Medicinal chemistry 0.152

Compound_mix Efflux pump 0.152

Compound_mix Lipophilicity 0.151

Compound_mix Rule of five 0.149

Compound_mix Target 0.147

Compound_mix Drug safety|Drug-safety 0.143

Compound_mix Potency 0.142

Compound_mix Molecular modeling 0.14

Compound_mix Target_mix 0.138

Compound_mix Site-specific delivery 0.137

Compound_mix Druggability 0.136

Compound_mix pharmacogenetic 0.131

Compound_mix Molecular target 0.127

Compound_mix Therapeutic index 0.121

Compound_mix Log P 0.119

Compound_mix Intercalation 0.117

Compound_mix Peptidomimetic 0.112

Compound_mix in silico 0.11

Compound_mix Volume of distribution 0.102

Compound_mix Kinase 0.102

Compound_mix Hydrophilic 0.102

Compound_mix Receptor 0.101

Compound_mix Peptidase 0.1

Compound_mix PDB 0.1

Compound_mix Nuclear hormone receptor 0.099

Compound_mix Protease 0.098

Compound_mix EC50 0.097

Compound_mix Partial agonist 0.095

Compound_mix Hydrophobic 0.095

Compound_mix Scaffold 0.092

Compound_mix Cytochrome 0.092

Compound_mix G Protein 0.089

Compound_mix HTS 0.087

Compound_mix Off target 0.086

Compound_mix Multiple target 0.086

Compound_mix Disposition 0.082

Compound_mix Ki 0.078

Compound_mix Proteinase 0.077

Compound_mix Green chemistry 0.071

Compound_mix Xenobiotic 0.066

Compound_mix De novo design 0.066

Compound_mix Metabolism|Metabolite 0.064

Compound_mix Homolog 0.064

Compound_mix Efficacy 0.064

Compound_mix Congener 0.062

Compound_mix Pipeline 0.057

Compound_mix Elimination 0.052

Compound_mix ED50 0.044

Compound_mix Tautomer|Tautomerism 0.039

Compound_mix V Screening 0.037

Compound_mix Mutagen 0.037

Compound_mix Lead 0.035

Compound_mix Enzyme 0.035

Compound_mix Fingerprint 0.032

Compound_mix Template 0.03

Compound_mix Placebo 0.028

Compound_mix siRNA 0.027

Compound_mix Proof of concept 0.023

Compound_mix Site-directed mutagenesis 0.013

Compound_mix Second messenger 0.013

Compound_mix Systems biology 0.01

Compound_mix Double-blind study 0.009

Compound_mix Hapten 0.004

Compound_mix Cooperativity 0.004

Compound_mix MD 0.002

Cooperativity Enzyme 0.065

Cooperativity Target_mix 0.057

Cytochrome Xenobiotic 0.504

Cytochrome Metabolism|Metabolite 0.325

Cytochrome Enzyme 0.283

Cytochrome Polymorphism 0.261

Cytochrome Pharmacokinetics 0.236

Cytochrome Drug 0.122

Cytochrome Fragment 0.112

Cytochrome Docking 0.097

Cytochrome Hormone 0.071

Cytochrome Nucleoside 0.061

Cytochrome Lead 0.041

Cytochrome Target_mix 0.039

Cytochrome Receptor 0.039

Cytochrome Target 0.036

Cytochrome LBDD 0.033

Cytochrome Genome 0.027

Cytochrome V Screening 0.024

Descriptor QSAR 0.737

Descriptor Train/Test 0.573

Descriptor SAR 0.563

Descriptor Lipophilicity 0.427

Descriptor Pharmacophore 0.35

Descriptor Neural network 0.308

Descriptor Molecular modeling 0.238

Descriptor Docking 0.232

Descriptor Hydrophobic 0.224

Descriptor in silico 0.204

Descriptor Potency 0.195

Descriptor Similarity 0.193

Descriptor LBDD 0.172

Descriptor Scaffold 0.158

Descriptor Fragment 0.14

Descriptor Receptor 0.112

Descriptor Target_mix 0.109

Descriptor V Screening 0.108

Descriptor Kinase 0.105

Descriptor Target 0.104

Descriptor MD 0.094

Descriptor Diversity 0.085

Descriptor Drug 0.051

Descriptor Lead 0.048

Disposition Drug disposition 0.643

Disposition Volume of distribution 0.551

Disposition Pharmacokinetics 0.422

Disposition Elimination 0.357

Disposition Metabolism|Metabolite 0.204

Disposition Drug 0.128

Disposition Systemic 0.108

Disposition Enzyme 0.009

Diversity Similarity 0.303

Diversity Polymorphism 0.298

Diversity Genome 0.281

Diversity Fingerprint 0.229

Diversity Nucleoside 0.226

Diversity Fragment 0.176

Diversity Scaffold 0.128

Diversity in silico 0.128

Diversity Protease 0.058

Diversity V Screening 0.046

Diversity QSAR 0.045

Diversity Homolog 0.036

Diversity Metabolism|Metabolite 0.002

Docking in silico 0.506

Docking Pharmacophore 0.468

Docking Molecular modeling 0.451

Docking Lipinski 0.446

Docking Drug like 0.415

Docking PDB 0.414

Docking Rule of five 0.413

Docking Homolog 0.411

Docking SBDD 0.375

Docking MD 0.363

Docking QSAR 0.359

Docking LBDD 0.337

Docking Train/Test 0.323

Docking Molecular similarity 0.323

Docking SAR 0.293

Docking IC50 0.291

Docking Target 0.289

Docking Hydrophobic 0.265

Docking Ki 0.259

Docking Target_mix 0.253

Docking Molecular target 0.242

Docking V Screening 0.241

Docking Template 0.24

Docking Scaffold 0.221

Docking Site-directed mutagenesis 0.216

Docking Kinase 0.193

Docking HTS 0.188

Docking Receptor 0.181

Docking G Protein 0.18

Docking Potency 0.168

Docking Intercalation 0.165

Docking Similarity 0.152

Docking Drug 0.145

Docking Lead 0.129

Docking Enzyme 0.118

Docking Protease 0.114

Docking Fingerprint 0.114

Docking Multi drug resistance 0.099

Docking Wild-type 0.087

Docking Nucleoside 0.031

Docking Metabolism|Metabolite 0.024

Docking Pharmacokinetics 0.011

Double-blind study Placebo 0.421

Double-blind study Efficacy 0.268

Double-blind study Drug 0.088

Drug Targeted drug delivery 0.288

Drug Drug like 0.282

Drug Drug targeting 0.27

Drug Multi drug resistance 0.268

Drug Pharmacokinetics 0.258

Drug Solubility 0.252

Drug SBDD 0.238

Drug P-glycoprotein 0.233

Drug Drug safety|Drug-safety 0.222

Drug Prodrug 0.22

Drug Site-specific delivery 0.218

Drug Lipinski 0.215

Drug pharmacogenetic 0.214

Drug Rule of five 0.21

Drug Efflux pump 0.207

Drug Druggability 0.204

Drug Target 0.198

Drug New Chemical Entity 0.189

Drug Therapeutic index 0.185

Drug Lead optimization 0.177

Drug Medicinal chemistry 0.176

Drug Volume of distribution 0.17

Drug Pharmacophore 0.166

Drug Efficacy 0.161

Drug Hydrophilic 0.158

Drug Molecular target 0.154

Drug Lipophilicity 0.139

Drug Target_mix 0.137

Drug Off target 0.137

Drug in silico 0.132

Drug IC50 0.126

Drug Log P 0.12

Drug Placebo 0.119

Drug Multiple target 0.115

Drug Molecular modeling 0.112

Drug Potency 0.111

Drug HTS 0.11

Drug Pipeline 0.108

Drug Elimination 0.097

Drug SAR 0.093

Drug EC50 0.087

Drug QSAR 0.086

Drug PDB 0.079

Drug Scaffold 0.074

Drug Hydrophobic 0.074

Drug Nuclear hormone receptor 0.065

Drug Intercalation 0.064

Drug Peptidase 0.062

Drug Metabolism|Metabolite 0.061

Drug Homolog 0.06

Drug G Protein 0.059

Drug Systems biology 0.058

Drug ED50 0.058

Drug Systemic 0.053

Drug V Screening 0.049

Drug Molecular similarity 0.042

Drug Receptor 0.041

Drug Train/Test 0.037

Drug Lead 0.028

Drug LBDD 0.028

Drug Xenobiotic 0.025

Drug Protease 0.024

Drug Fingerprint 0.019

Drug Ki 0.014

Drug Kinase 0.007

Drug cocktail Drug 0.289

Drug cocktail Drug delivery 0.276

Drug cocktail Efficacy 0.182

Drug cocktail Receptor 0.102

Drug cocktail Target 0.092

Drug cocktail Target_mix 0.084

Drug cocktail Lead 0.03

Drug delivery Targeted drug delivery 0.64

Drug delivery Drug 0.45

Drug delivery Drug targeting 0.436

Drug delivery Site-specific delivery 0.431

Drug delivery Solubility 0.375

Drug delivery Prodrug 0.353

Drug delivery Hydrophilic 0.331

Drug delivery Therapeutic index 0.293

Drug delivery Pharmacokinetics 0.249

Drug delivery Hydrophobic 0.193

Drug delivery Systemic 0.176

Drug delivery Scaffold 0.141

Drug delivery Efficacy 0.135

Drug delivery Target 0.105

Drug delivery Elimination 0.103

Drug delivery Target_mix 0.061

Drug delivery IC50 0.031

Drug delivery Placebo 0.025

Drug delivery LBDD 0.021

Drug delivery Receptor 0.014

Drug delivery Metabolism|Metabolite 0.009

Drug disposition Drug 0.241

Drug like Lipinski 0.678

Drug like Rule of five 0.656

Drug like Pharmacophore 0.446

Drug like in silico 0.372

Drug like QSAR 0.34

Drug like Scaffold 0.32

Drug like V Screening 0.28

Drug like Target 0.241

Drug like LBDD 0.237

Drug like MD 0.217

Drug like Hydrophobic 0.209

Drug like Target_mix 0.2

Drug like Lead 0.18

Drug like Receptor 0.127

Drug like Enzyme 0.064

Drug like Efficacy 0.04

Drug targeting Target 0.172

Drug targeting LBDD 0.169

Drug targeting Target_mix 0.162

Drug targeting Receptor 0.138

Drug targeting Efficacy 0.122

Druggability Target 0.294

Druggability Target_mix 0.246

EC50 Potency 0.256

EC50 Efficacy 0.078

EC50 Receptor 0.073

EC50 Target_mix 0.066

EC50 Target 0.043

ED50 Efficacy 0.11

ED50 Receptor 0.082

ED50 Enzyme 0.036

ED50 Target_mix 0.034

Efficacy Placebo 0.331

Efficacy Therapeutic index 0.178

Efficacy Pharmacokinetics 0.151

Efficacy Prodrug 0.115

Efficacy pharmacogenetic 0.107

Efficacy Targeted drug delivery 0.105

Efficacy Potency 0.089

Efficacy Peptidase 0.088

Efficacy Lipophilicity 0.083

Efficacy siRNA 0.058

Efficacy Xenobiotic 0.043

Efficacy IC50 0.043

Efficacy Solubility 0.039

Efficacy Elimination 0.037

Efficacy Molecular target 0.036

Efficacy Systemic 0.035

Efficacy Multi drug resistance 0.025

Efficacy Target 0.019

Efficacy Intercalation 0.004

Efflux pump P-glycoprotein 0.543

Efflux pump Multi drug resistance 0.543

Efflux pump Target 0.136

Efflux pump Target_mix 0.09

Elimination Volume of distribution 0.553

Elimination Pharmacokinetics 0.422

Elimination Metabolism|Metabolite 0.092

Elimination Systemic 0.06

Elimination Lead 0.026

Elimination Fragment 0.025

Elimination Target 0.021

Enzyme Xenobiotic 0.259

Enzyme Protease 0.244

Enzyme Metabolism|Metabolite 0.217

Enzyme Peptidase 0.177

Enzyme Ki 0.153

Enzyme Site-directed mutagenesis 0.149

Enzyme SBDD 0.147

Enzyme Homolog 0.132

Enzyme IC50 0.118

Enzyme Proteinase 0.116

Enzyme Lead optimization 0.116

Enzyme Kinase 0.113

Enzyme Molecular modeling 0.107

Enzyme in silico 0.099

Enzyme PDB 0.098

Enzyme Pharmacophore 0.094

Enzyme Wild-type 0.087

Enzyme Polymorphism 0.085

Enzyme Prodrug 0.082

Enzyme pharmacogenetic 0.08

Enzyme Target 0.072

Enzyme SAR 0.07

Enzyme HTS 0.07

Enzyme QSAR 0.069

Enzyme Nucleic acid 0.059

Enzyme Potency 0.058

Enzyme Template 0.054

Enzyme Hydrophobic 0.048

Enzyme Nucleoside 0.046

Enzyme Molecular target 0.042

Enzyme Train/Test 0.041

Enzyme Medicinal chemistry 0.041

Enzyme Fragment 0.041

Enzyme Target_mix 0.04

Enzyme Hormone 0.031

Enzyme Similarity 0.029

Enzyme Lead 0.018

Enzyme Epigenetic 0.012

Enzyme V Screening 0.007

Enzyme P-glycoprotein 0.006

Enzyme RNAi 0.005

Enzyme Genome 0.005

Epigenetic microRNA 0.4

Epigenetic Oncogene 0.332

Epigenetic Genome 0.284

Epigenetic Stem cell 0.217

Epigenetic Target 0.144

Epigenetic Polymorphism 0.128

Epigenetic Target_mix 0.117

Epigenetic Kinase 0.113

Epigenetic Lead 0.1

Epigenetic Metabolism|Metabolite 0.094

Epigenetic Nucleoside 0.08

Epigenetic Receptor 0.057

Epigenetic V Screening 0.035

Fingerprint Fragment 0.233

Fingerprint Similarity 0.212

Fingerprint Polymorphism 0.206

Fingerprint Genome 0.143

Fingerprint V Screening 0.137

Fingerprint Target 0.042

Fingerprint Receptor 0.018

Fingerprint Target_mix 0.012

Fragment Polymorphism 0.535

Fragment Nucleoside 0.281

Fragment Genome 0.217

Fragment Similarity 0.165

Fragment QSAR 0.135

Fragment Wild-type 0.124

Fragment PDB 0.1

Fragment Template 0.097

Fragment Pharmacophore 0.084

Fragment in silico 0.084

Fragment Protease 0.082

Fragment Homolog 0.064

Fragment Nucleic acid 0.059

Fragment SAR 0.057

Fragment Receptor 0.055

Fragment LBDD 0.051

Fragment Target_mix 0.036

Fragment V Screening 0.013

Fragment Hydrophobic 0.013

Fragment MD 0.01

Fragment Target 0.004

G Protein Receptor 0.434

G Protein Target_mix 0.339

G Protein LBDD 0.3

G Protein Homolog 0.243

G Protein Kinase 0.216

G Protein Target 0.209

G Protein MD 0.154

G Protein Hormone 0.128

G Protein V Screening 0.082

G Protein Metabolism|Metabolite 0.056

G Protein Lead 0.055

Genome Nucleoside 0.363

Genome Microarray 0.335

Genome Systems biology 0.307

Genome microRNA 0.285

Genome Phosphotransferase 0.274

Genome in silico 0.268

Genome Similarity 0.262

Genome Polymorphism 0.261

Genome Pipeline 0.261

Genome pharmacogenetic 0.247

Genome HTS 0.228

Genome Homolog 0.204

Genome RNAi 0.185

Genome Oncogene 0.173

Genome Target 0.166

Genome siRNA 0.165

Genome Nucleic acid 0.148

Genome Wild-type 0.131

Genome Template 0.112

Genome Target_mix 0.112

Genome Molecular target 0.099

Genome Metabolism|Metabolite 0.088

Genome PDB 0.08

Genome G Protein 0.08

Genome Kinase 0.073

Genome Xenobiotic 0.069

Genome V Screening 0.036

Genome Protease 0.029

Genome Scaffold 0.019

Genome Molecular modeling 0.014

Genome Stem cell 0.013

Genome Receptor 0.005

Homolog Template 0.406

Homolog PDB 0.393

Homolog Molecular modeling 0.372

Homolog in silico 0.362

Homolog Site-directed mutagenesis 0.314

Homolog MD 0.288

Homolog Oncogene 0.26

Homolog Similarity 0.245

Homolog Target 0.243

Homolog Pharmacophore 0.223

Homolog Target_mix 0.208

Homolog LBDD 0.199

Homolog Kinase 0.198

Homolog Wild-type 0.178

Homolog Nucleoside 0.172

Homolog SAR 0.166

Homolog Hydrophobic 0.153

Homolog Protease 0.152

Homolog QSAR 0.147

Homolog Receptor 0.129

Homolog Scaffold 0.11

Homolog V Screening 0.094

Homolog Lead 0.083

Homolog Metabolism|Metabolite 0.04

Hormone Nuclear hormone receptor 0.319

Hormone Receptor 0.268

Hormone Peptidase 0.192

Hormone Target_mix 0.183

Hormone Metabolism|Metabolite 0.115

Hormone Microarray 0.092

Hormone Potency 0.04

Hormone Kinase 0.038

Hormone Target 0.028

HTS V Screening 0.375

HTS Target 0.208

HTS in silico 0.183

HTS Target_mix 0.162

HTS Lead 0.123

HTS LBDD 0.117

HTS Kinase 0.112

HTS Nucleoside 0.111

HTS Metabolism|Metabolite 0.106

HTS Receptor 0.084

Hydrophilic Hydrophobic 0.524

Hydrophilic Solubility 0.286

Hydrophilic Scaffold 0.202

Hydrophilic MD 0.128

Hydrophilic Similarity 0.092

Hydrophilic LBDD 0.021

Hydrophobic QSAR 0.38

Hydrophobic Pharmacophore 0.362

Hydrophobic Train/Test 0.35

Hydrophobic Molecular similarity 0.344

Hydrophobic SAR 0.307

Hydrophobic Molecular modeling 0.261

Hydrophobic MD 0.25

Hydrophobic PDB 0.213

Hydrophobic Solubility 0.209

Hydrophobic Intercalation 0.203

Hydrophobic Site-directed mutagenesis 0.2

Hydrophobic LBDD 0.187

Hydrophobic in silico 0.153

Hydrophobic Scaffold 0.152

Hydrophobic Potency 0.141

Hydrophobic Similarity 0.128

Hydrophobic Protease 0.122

Hydrophobic Template 0.11

Hydrophobic Wild-type 0.083

Hydrophobic Target 0.062

Hydrophobic Target_mix 0.052

Hydrophobic Nucleic acid 0.046

Hydrophobic Receptor 0.045

Hydrophobic IC50 0.045

Hydrophobic Kinase 0.04

Hydrophobic Lead 0.035

Hydrophobic Nucleoside 0.012

IC50 Ki 0.467

IC50 Potency 0.286

IC50 SAR 0.264

IC50 Scaffold 0.22

IC50 Molecular modeling 0.21

IC50 in silico 0.205

IC50 Pharmacophore 0.194

IC50 QSAR 0.161

IC50 V Screening 0.149

IC50 Kinase 0.132

IC50 LBDD 0.127

IC50 Target 0.126

IC50 Lead 0.106

IC50 Target_mix 0.089

IC50 Protease 0.082

IC50 Metabolism|Metabolite 0.05

IC50 MD 0.038

IC50 Receptor 0.033

in silico PDB 0.366

in silico Molecular modeling 0.347

in silico Pharmacophore 0.345

in silico Lipinski 0.342

in silico Target 0.284

in silico MD 0.272

in silico QSAR 0.269

in silico microRNA 0.269

in silico Template 0.242

in silico Target_mix 0.239

in silico LBDD 0.216

in silico V Screening 0.215

in silico SAR 0.214

in silico Similarity 0.193

in silico Nucleoside 0.187

in silico Ki 0.185

in silico Microarray 0.174

in silico Kinase 0.172

in silico Multi drug resistance 0.167

in silico Scaffold 0.156

in silico Receptor 0.144

in silico Lead 0.125

in silico Protease 0.119

in silico Wild-type 0.118

in silico Polymorphism 0.112

in silico Potency 0.111

in silico Metabolism|Metabolite 0.101

Intercalation LBDD 0.3

Ki Protease 0.215

Ki Potency 0.191

Ki Receptor 0.133

Ki Target_mix 0.124

Ki Target 0.102

Ki Kinase 0.09

Ki LBDD 0.087

Ki Metabolism|Metabolite 0.033

Kinase Second messenger 0.29

Kinase Receptor 0.287

Kinase Target_mix 0.286

Kinase Oncogene 0.258

Kinase siRNA 0.246

Kinase Target 0.245

Kinase Pharmacophore 0.209

Kinase Molecular target 0.206

Kinase QSAR 0.18

Kinase Wild-type 0.169

Kinase Microarray 0.169

Kinase Train/Test 0.16

Kinase PDB 0.156

Kinase RNAi 0.151

Kinase LBDD 0.133

Kinase SAR 0.129

Kinase Molecular modeling 0.11

Kinase microRNA 0.101

Kinase Metabolism|Metabolite 0.098

Kinase Lead 0.095

Kinase Nucleoside 0.093

Kinase Stem cell 0.083

Kinase Potency 0.07

Kinase MD 0.068

Kinase Scaffold 0.057

Kinase Similarity 0.046

Kinase Protease 0.025

Kinase V Screening 0.009

Kinase Template 0.007

LBDD Pharmacophore 0.334

LBDD Receptor 0.325

LBDD Nuclear hormone receptor 0.322

LBDD SBDD 0.289

LBDD Lipinski 0.283

LBDD PDB 0.275

LBDD Target_mix 0.268

LBDD Molecular modeling 0.262

LBDD Molecular similarity 0.248

LBDD QSAR 0.245

LBDD Train/Test 0.228

LBDD MD 0.198

LBDD Pattern recognition 0.189

LBDD Target 0.183

LBDD SAR 0.17

LBDD Template 0.157

LBDD Molecular target 0.157

LBDD Targeted drug delivery 0.134

LBDD Scaffold 0.11

LBDD Potency 0.105

LBDD V Screening 0.081

LBDD Nucleic acid 0.072

LBDD Oncogene 0.069

LBDD Similarity 0.068

LBDD Lead 0.06

LBDD Protease 0.047

LBDD Nucleoside 0.021

LBDD Multi drug resistance 0.014

LBDD Wild-type 0.009

Lead Lead optimization 0.347

Lead Rule of five 0.211

Lead Pharmacophore 0.204

Lead Lipinski 0.186

Lead SBDD 0.147

Lead SAR 0.14

Lead Medicinal chemistry 0.134

Lead New Chemical Entity 0.129

Lead Molecular target 0.121

Lead Target 0.107

Lead QSAR 0.098

Lead Therapeutic index 0.082

Lead Scaffold 0.082

Lead Target_mix 0.08

Lead Oncogene 0.073

Lead Molecular modeling 0.069

Lead Train/Test 0.066

Lead Potency 0.064

Lead MD 0.064

Lead siRNA 0.06

Lead microRNA 0.055

Lead V Screening 0.048

Lead PDB 0.048

Lead Metabolism|Metabolite 0.048

Lead Template 0.045

Lead Wild-type 0.042

Lead Receptor 0.04

Lead Xenobiotic 0.036

Lead RNAi 0.029

Lead Stem cell 0.005

Lead Multi drug resistance 0.005

Lead Nucleic acid 0.004

Lead Microarray 0.002

Lead Neural network 0.001

Lead optimization V Screening 0.261

Lead optimization Target 0.23

Lead optimization Target_mix 0.162

Lipinski Rule of five 0.904

Lipinski Pharmacophore 0.475

Lipinski V Screening 0.299

Lipinski Target 0.26

Lipinski Target_mix 0.213

Lipinski Receptor 0.175

Lipophilicity QSAR 0.446

Lipophilicity SAR 0.377

Lipophilicity Solubility 0.334

Lipophilicity Target_mix 0.077

Log P QSAR 0.396

Log P Receptor 0.166

Log P Target_mix 0.121

MD Molecular modeling 0.319

MD PDB 0.266

MD Pharmacophore 0.21

MD Template 0.164

MD Wild-type 0.122

MD Target 0.111

MD Neural network 0.111

MD Nucleic acid 0.102

MD Target_mix 0.085

MD QSAR 0.078

MD Protease 0.071

MD Nucleoside 0.064

MD Receptor 0.046

MD SAR 0.039

MD V Screening 0.038

MD Similarity 0.036

MD Scaffold 0.033

Medicinal chemistry Scaffold 0.345

Medicinal chemistry Target 0.202

Medicinal chemistry Target_mix 0.168

Metabolism|Metabolite Xenobiotic 0.299

Metabolism|Metabolite Pharmacokinetics 0.229

Metabolism|Metabolite Nuclear hormone receptor 0.227

Metabolism|Metabolite pharmacogenetic 0.198

Metabolism|Metabolite Volume of distribution 0.196

Metabolism|Metabolite Systems biology 0.171

Metabolism|Metabolite Prodrug 0.17

Metabolism|Metabolite P-glycoprotein 0.149

Metabolism|Metabolite Microarray 0.124

Metabolism|Metabolite microRNA 0.076

Metabolism|Metabolite Polymorphism 0.067

Metabolism|Metabolite Nucleic acid 0.067

Metabolism|Metabolite Target 0.062

Metabolism|Metabolite Target_mix 0.06

Metabolism|Metabolite Positron emission tomography 0.057

Metabolism|Metabolite Solubility 0.052

Metabolism|Metabolite Receptor 0.052

Metabolism|Metabolite Oncogene 0.045

Metabolism|Metabolite Protease 0.039

Metabolism|Metabolite PDB 0.035

Metabolism|Metabolite Wild-type 0.033

Metabolism|Metabolite Nucleoside 0.028

Metabolism|Metabolite Systemic 0.009

Metabolism|Metabolite Potency 0.009

Metabolism|Metabolite Similarity 0.004

Microarray microRNA 0.361

Microarray Target 0.174

Microarray Nucleoside 0.164

Microarray Target_mix 0.154

Microarray Receptor 0.101

Microarray V Screening 0.009

microRNA RNAi 0.393

microRNA Target 0.384

microRNA Oncogene 0.348

microRNA siRNA 0.312

microRNA Target_mix 0.3

microRNA Nucleoside 0.208

microRNA Receptor 0.022

Molecular modeling QSAR 0.343

Molecular modeling Pharmacophore 0.332

Molecular modeling Train/Test 0.309

Molecular modeling SAR 0.3

Molecular modeling PDB 0.295

Molecular modeling Template 0.274

Molecular modeling Potency 0.21

Molecular modeling Target 0.201

Molecular modeling Target_mix 0.173

Molecular modeling Solubility 0.157

Molecular modeling Similarity 0.154

Molecular modeling Scaffold 0.148

Molecular modeling Protease 0.127

Molecular modeling Receptor 0.122

Molecular modeling V Screening 0.087

Molecular modeling Nucleoside 0.079

Molecular similarity Train/Test 0.698

Molecular similarity QSAR 0.657

Molecular similarity Similarity 0.572

Molecular similarity SAR 0.554

Molecular similarity Receptor 0.168

Molecular similarity Target_mix 0.166

Molecular similarity Target 0.156

Molecular target Target 0.467

Molecular target Target_mix 0.374

Molecular target Receptor 0.19

Multi drug resistance P-glycoprotein 0.568

Multi drug resistance Target 0.101

Multi drug resistance Nucleoside 0.083

Multi drug resistance V Screening 0.076

Multi drug resistance Polymorphism 0.076

Multi drug resistance Target_mix 0.054

Multiple target Target 0.374

Multiple target Target_mix 0.303

Neural network Train/Test 0.391

Neural network QSAR 0.232

Neural network V Screening 0.04

New Chemical Entity QSAR 0.373

New Chemical Entity V Screening 0.178

New Chemical Entity Target 0.13

New Chemical Entity Target_mix 0.127

Nuclear hormone receptor Receptor 0.424

Nuclear hormone receptor Target_mix 0.334

Nuclear hormone receptor Target 0.224

Nucleic acid siRNA 0.254

Nucleic acid Nucleoside 0.234

Nucleic acid Target 0.145

Nucleic acid Target_mix 0.086

Nucleic acid V Screening 0.061

Nucleoside Polymorphism 0.448

Nucleoside pharmacogenetic 0.286

Nucleoside Similarity 0.23

Nucleoside Oncogene 0.158

Nucleoside Wild-type 0.152

Nucleoside Template 0.118

Nucleoside Target_mix 0.1

Nucleoside Protease 0.089

Nucleoside Receptor 0.088

Nucleoside Target 0.087

Nucleoside V Screening 0.014

Off target siRNA 0.533

Off target Target 0.371

Off target Target_mix 0.297

Oncogene Target 0.222

Oncogene Target_mix 0.185

Oncogene Polymorphism 0.131

Oncogene Receptor 0.112

P-glycoprotein Pharmacokinetics 0.412

P-glycoprotein Target_mix 0.004

Partial agonist Receptor 0.331

Partial agonist Target_mix 0.262

Pattern recognition Receptor 0.299

Pattern recognition Target_mix 0.229

PDB Template 0.377

PDB Target 0.229

PDB Similarity 0.217

PDB Target_mix 0.177

PDB V Screening 0.103

PDB Receptor 0.101

Peptidase Target 0.146

Peptidase Target_mix 0.127

Peptidase Receptor 0.117

pharmacogenetic Polymorphism 0.352

pharmacogenetic Target 0.154

pharmacogenetic Target_mix 0.125

Pharmacokinetics Volume of distribution 0.623

Pharmacokinetics Solubility 0.278

Pharmacokinetics Systemic 0.166

Pharmacokinetics Placebo 0.105

Pharmacokinetics Receptor 0.039

Pharmacokinetics Target 0.037

Pharmacokinetics Target_mix 0.033

Pharmacophore QSAR 0.575

Pharmacophore Train/Test 0.54

Pharmacophore SAR 0.436

Pharmacophore Scaffold 0.358

Pharmacophore V Screening 0.356

Pharmacophore Target 0.271

Pharmacophore Target_mix 0.255

Pharmacophore Receptor 0.233

Pharmacophore Potency 0.211

Pharmacophore Similarity 0.183

Pipeline Target 0.163

Pipeline Target_mix 0.114

Placebo Systemic 0.057

Polymorphism Xenobiotic 0.237

Polymorphism Similarity 0.158

Polymorphism Receptor 0.151

Polymorphism Wild-type 0.115

Polymorphism Target_mix 0.081

Polymorphism V Screening 0.024

Positron emission tomography Receptor 0.007

Potency SAR 0.33

Potency QSAR 0.3

Potency Scaffold 0.166

Potency Protease 0.11

Potency Target_mix 0.106

Potency Target 0.099

Potency Receptor 0.097

Potency V Screening 0.084

Potency Similarity 0.033

Prodrug Solubility 0.326

Prodrug Systemic 0.183

Prodrug Target 0.07

Prodrug Target_mix 0.048

Protease Proteinase 0.349

Protease QSAR 0.101

Protease Scaffold 0.1

Protease Target 0.099

Protease Similarity 0.088

Protease Wild-type 0.074

Protease Target_mix 0.069

Protease V Screening 0.032

Protease Receptor 0.021

QSAR SAR 0.761

QSAR Train/Test 0.704

QSAR Similarity 0.286

QSAR Scaffold 0.271

QSAR Receptor 0.238

QSAR Target_mix 0.222

QSAR Template 0.182

QSAR Target 0.181

QSAR V Screening 0.169

Receptor Target_mix 0.788

Receptor Second messenger 0.247

Receptor SAR 0.199

Receptor Target 0.195

Receptor Train/Test 0.19

Receptor SBDD 0.175

Receptor siRNA 0.151

Receptor Targeted drug delivery 0.109

Receptor RNAi 0.067

Receptor Wild-type 0.057

Receptor Stem cell 0.05

Receptor Xenobiotic 0.041

Receptor Scaffold 0.039

Receptor Template 0.024

Receptor Similarity 0.014

RNAi siRNA 0.64

RNAi Target 0.25

RNAi Target_mix 0.198

Rule of five V Screening 0.281

Rule of five Target 0.238

Rule of five Target_mix 0.189

SAR Train/Test 0.563

SAR Scaffold 0.251

SAR Similarity 0.202

SAR Target_mix 0.184

SAR Target 0.145

SAR V Screening 0.119

SBDD Target 0.296

SBDD Target_mix 0.251

SBDD V Screening 0.236

Scaffold Stem cell 0.237

Scaffold Target 0.127

Scaffold Template 0.118

Scaffold V Screening 0.105

Scaffold Target_mix 0.09

Scaffold Similarity 0.069

Second messenger Target_mix 0.176

Similarity Train/Test 0.321

Similarity Template 0.172

Similarity Target 0.054

Similarity Target_mix 0.034

Similarity V Screening 0.02

siRNA Target 0.273

siRNA Target_mix 0.24

siRNA Systemic 0.049

Site-directed mutagenesis Wild-type 0.401

Site-directed mutagenesis Target 0.125

Site-directed mutagenesis Target_mix 0.085

Site-specific delivery Target_mix 0.164

Solubility Systemic 0.016

Stem cell Target 0.069

Stem cell Target_mix 0.059

Stem cell Systemic 0

Systemic Volume of distribution 0.205

Systemic Targeted drug delivery 0.132

Systems biology Target 0.168

Systems biology Target_mix 0.114

Target Template 0.145

Target Train/Test 0.132

Target Therapeutic index 0.109

Target V Screening 0.106

Target Wild-type 0.067

Target Xenobiotic 0.041

Target_mix Target 0.801

Target_mix Train/Test 0.164

Target_mix Therapeutic index 0.101

Target_mix Template 0.096

Target_mix Wild-type 0.069

Target_mix V Screening 0.052

Target_mix Xenobiotic 0.038

Targeted drug delivery Target 0.182

Targeted drug delivery Target_mix 0.148

Template Train/Test 0.253

Template V Screening 0.031

Train/Test V Screening 0.144

S1-Table 6: Trigram analysis using 3-Keyword terms

Term 1 Term 2 Term 3 nPMI

Docking Compound_mix MD 0.652

LBDD Compound_mix MD 0.534

Molecular modeling Compound_mix MD 0.503

Homolog Compound_mix MD 0.483

in silico Compound_mix MD 0.481

ADME Compound_mix MD 0.464

Pharmacophore Compound_mix MD 0.464

PDB Compound_mix MD 0.459

Drug like Compound_mix MD 0.454

QSAR Analog Enzyme 0.451

SAR Analog Enzyme 0.45

Docking Analog Enzyme 0.441

Lead optimization Compound_mix Lead 0.416

Hydrophobic Compound_mix MD 0.413

Docking Affinity Drug 0.409

Affinity Compound_mix MD 0.403

Drug like Affinity Drug 0.389

Target Compound_mix MD 0.38

Lead optimization Drug Lead 0.372

G Protein Compound_mix MD 0.365

Chemical database Enzyme V Screening 0.363

Target_mix Compound_mix MD 0.362

Chemical database Compound_mix V Screening 0.355

Drug Compound_mix MD 0.353

Descriptor Analog Enzyme 0.352

ADME Enzyme V Screening 0.347

Pharmacophore Compound_mix V Screening 0.344

Target Compound_mix Target_mix 0.343

HTS Enzyme V Screening 0.341

IC50 Analog Enzyme 0.331

HTS Compound_mix V Screening 0.331

Template Compound_mix MD 0.33

Pharmacophore Enzyme V Screening 0.328

Cytochrome Compound_mix Enzyme 0.322

Beta-barrel Alpha-helix Compound_mix 0.322

in silico Affinity Drug 0.321

Potency Analog Enzyme 0.32

QSAR Compound_mix MD 0.314

Affinity Analog Enzyme 0.311

Target Analog Enzyme 0.311

PDB Affinity Drug 0.31

Descriptor Compound_mix MD 0.309

in silico Analog Enzyme 0.306

Chemical database Compound_mix Lead 0.303

Protease Compound_mix MD 0.303

Lead optimization Enzyme Lead 0.302

Kinase Compound_mix MD 0.3

Molecular similarity Receptor Similarity 0.299

ADME Compound_mix V Screening 0.296

Rule of five Drug Lead 0.292

Lipinski Compound_mix V Screening 0.292

ADME Compound_mix Lead 0.289

Molecular modeling Affinity Drug 0.289

Receptor Compound_mix MD 0.288

Pharmacophore Affinity Drug 0.287

Hydrophobic Analog Enzyme 0.287

V Screening Compound_mix MD 0.286

Receptor Compound_mix Target_mix 0.286

Nucleoside Analog Enzyme 0.285

LBDD Analog Enzyme 0.285

Fragment Assay Polymorphism 0.284

ADMET Compound_mix V Screening 0.28

Compound_mix Analog Enzyme 0.279

Molecular similarity Similarity Target_mix 0.278

LBDD Affinity Drug 0.278

Drug like Drug Lead 0.277

Chemical database Drug Lead 0.275

Pharmacophore Compound_mix Lead 0.275

Target Affinity Drug 0.274

Rule of five Compound_mix V Screening 0.274

Rule of five Compound_mix Lead 0.274

Drug like Compound_mix V Screening 0.273

SBDD Drug LBDD 0.271

SBDD Compound_mix Enzyme 0.27

Target_mix Analog Enzyme 0.267

IC50 Compound_mix MD 0.267

Chemical database Drug V Screening 0.265

G Protein Genome Receptor 0.265

Docking Compound_mix Enzyme 0.263

Hydrophilic Compound_mix MD 0.263

Xenobiotic Compound_mix Enzyme 0.26

Lipinski Drug Lead 0.258

Target Enzyme Target_mix 0.257

Lead optimization Compound_mix V Screening 0.254

Lipinski Compound_mix Lead 0.252

Drug like Compound_mix Lead 0.25

Lipinski Drug LBDD 0.247

Drug Compound_mix Enzyme 0.245

ADME Drug Lead 0.245

Lead Compound_mix MD 0.245

Hydrophobic Affinity Drug 0.245

Drug like Drug LBDD 0.244

Targeted drug delivery Drug delivery Receptor 0.244

Protease Compound_mix Enzyme 0.243

Homolog Affinity Drug 0.243

ADME Compound_mix Enzyme 0.242

Wild-type Compound_mix MD 0.242

Docking Enzyme V Screening 0.241

Chemical database Target_mix V Screening 0.241

3D-QSAR Compound_mix Enzyme 0.241

Bioinformatics Enzyme Genome 0.24

IC50 Assay Compound_mix 0.24

Ki Compound_mix Enzyme 0.239

Drug like Drug V Screening 0.238

ADMET Drug LBDD 0.237

Target_mix Affinity Drug 0.237

Molecular similarity Analog Similarity 0.235

CoMFA Compound_mix Enzyme 0.234

Nuclear hormone receptor Compound_mix Receptor 0.234

Molecular target Compound_mix Target_mix 0.233

IC50 Compound_mix Enzyme 0.232

MD Affinity Drug 0.231

Analog Compound_mix MD 0.231

SBDD Drug Lead 0.23

Pharmacophore Compound_mix Enzyme 0.23

Lead optimization Compound_mix Enzyme 0.23

Chemical database Compound_mix Enzyme 0.229

Volume of distribution Compound_mix Elimination 0.229

SBDD Compound_mix V Screening 0.229

Drug Analog Enzyme 0.228

G Protein Compound_mix Receptor 0.228

Biotransformation Compound_mix Enzyme 0.227

Enzyme Compound_mix MD 0.226

ADMET Compound_mix Lead 0.225

Lead optimization Lead V Screening 0.225

Molecular target Compound_mix Target 0.224

Microarray Enzyme Genome 0.224

ADME Drug LBDD 0.223

3D-QSAR Compound_mix QSAR 0.223

Antagonist Drug Receptor 0.223

QSAR Affinity Drug 0.221

Pharmacophore Drug LBDD 0.22

Pharmacophore Kinase V Screening 0.216

QSAR Compound_mix Enzyme 0.215

Antagonist Compound_mix Receptor 0.215

SAR Compound_mix Lead 0.214

HTS Drug V Screening 0.214

G Protein Drug Receptor 0.214

IC50 Assay Drug 0.213

Chemical database Lead V Screening 0.212

Nuclear hormone receptor Drug Receptor 0.212

ADMET Drug V Screening 0.211

Target Drug Target_mix 0.211

SBDD Compound_mix Lead 0.211

Peptidase Compound_mix Enzyme 0.21

Partial agonist Agonist Compound_mix 0.21

Rule of five Compound_mix Lipinski 0.209

Lipinski Drug V Screening 0.209

Nucleoside Assay Polymorphism 0.208

in silico Enzyme V Screening 0.207

SAR Compound_mix Enzyme 0.206

CoMFA Similarity Target_mix 0.205

Kinase Analog Enzyme 0.205

Pharmacophore Drug Lead 0.204

Pharmacophore Drug Kinase 0.204

Molecular modeling Compound_mix Enzyme 0.204

Carcinogen Compound_mix Enzyme 0.203

Descriptor Affinity Drug 0.202

Target_mix Genome Receptor 0.202

V Screening Analog Enzyme 0.201

Target Drug Kinase 0.201

PDB Drug Kinase 0.201

Target_mix Compound_mix Receptor 0.2

Docking Compound_mix V Screening 0.199

Coenzyme Compound_mix Enzyme 0.198

Target Compound_mix Enzyme 0.198

in silico Enzyme Genome 0.197

IC50 Affinity Drug 0.197

Docking Compound_mix Lead 0.196

Agonist Compound_mix Receptor 0.196

Targeted drug delivery Drug delivery Target_mix 0.195

Agonist Drug Receptor 0.195

Metabolism|Metabolite Compound_mix Enzyme 0.194

ADMET Target_mix V Screening 0.193

SBDD Compound_mix Target_mix 0.193

Nuclear hormone receptor Compound_mix Target_mix 0.193

Molecular similarity CoMFA Compound_mix 0.193

Docking Drug Kinase 0.192

PDB Compound_mix Enzyme 0.192

Partial agonist Compound_mix Receptor 0.192

ADME Drug V Screening 0.191

Pharmacophore Target_mix V Screening 0.191

CoMFA Compound_mix QSAR 0.19

Homolog Compound_mix Enzyme 0.19

Medicinal chemistry Compound_mix Lead 0.189

SBDD Drug V Screening 0.188

Nucleoside Enzyme Genome 0.188

Nuclear hormone receptor Metabolism|Metabolite Receptor 0.188

New Chemical Entity Compound_mix Lead 0.188

ADMET Compound_mix Target_mix 0.187

Drug like Compound_mix Enzyme 0.187

Docking Drug LBDD 0.187

3D-QSAR Compound_mix Lead 0.186

Drug disposition Compound_mix Disposition 0.185

SBDD Drug Target_mix 0.185

Lead Analog Enzyme 0.185

in silico Compound_mix Enzyme 0.185

G Protein Compound_mix Target_mix 0.185

Drug cocktail Compound_mix Efficacy 0.184

Targeted drug delivery Compound_mix Drug delivery 0.183

Druggability Compound_mix Target_mix 0.182

pharmacogenetic Compound_mix Enzyme 0.181

Analog Affinity Drug 0.181

ADMET Compound_mix Docking 0.18

ADME Compound_mix Metabolism|Metabolite 0.18

Pharmacophore Drug V Screening 0.18

Compound_mix Affinity Drug 0.178

Pharmacophore Compound_mix Target_mix 0.178

Prodrug Compound_mix Enzyme 0.177

Nucleoside Compound_mix MD 0.177

Drug targeting Drug LBDD 0.176

Similarity Compound_mix MD 0.176

Druggability Drug Target_mix 0.175

Polymorphism Enzyme Genome 0.175

LBDD Compound_mix Enzyme 0.175

3D-QSAR Compound_mix V Screening 0.174

Molecular target Efficacy Target 0.174

Metabolism|Metabolite Analog Enzyme 0.174

Lead optimization Lead Target_mix 0.174

IC50 Enzyme V Screening 0.174

ADME Target_mix V Screening 0.173

V Screening Affinity Drug 0.173

SBDD Enzyme Target_mix 0.173

Receptor Affinity Drug 0.173

Assay Analog Enzyme 0.173

LBDD Compound_mix Target_mix 0.173

Receptor Analog Enzyme 0.172

in silico Compound_mix V Screening 0.172

HTS Target_mix V Screening 0.172

Off target Compound_mix Target_mix 0.171

Nuclear hormone receptor Metabolism|Metabolite Target_mix 0.171

New Chemical Entity Compound_mix V Screening 0.171

CoMFA 3D-QSAR Compound_mix 0.17

QSAR Compound_mix Lead 0.17

Molecular similarity Compound_mix QSAR 0.17

Antagonist Compound_mix Target_mix 0.17

Fragment Enzyme Genome 0.169

Multiple target Compound_mix Target_mix 0.169

Cytochrome Compound_mix Metabolism|Metabolite 0.168

Chemical database Enzyme Target_mix 0.168

Chemical database Compound_mix Target_mix 0.168

Targeted drug delivery Drug delivery LBDD 0.168

Targeted drug delivery Assay Drug 0.168

Lipinski Compound_mix Docking 0.168

LBDD Compound_mix Receptor 0.168

in silico Compound_mix Lead 0.168

Target_mix Drug Receptor 0.167

QSAR Drug Kinase 0.167

IC50 Compound_mix Lead 0.167

ADMET Compound_mix in silico 0.166

Drug Compound_mix Efficacy 0.164

Cheminformatics Drug Lead 0.164

Train/Test Compound_mix Enzyme 0.164

Target_mix Compound_mix Target 0.164

Similarity Enzyme Genome 0.164

SBDD Drug Receptor 0.164

Off target Compound_mix Target 0.164

ADMET Docking Drug 0.163

in silico Drug Kinase 0.163

HTS Compound_mix Lead 0.163

ADME Compound_mix Docking 0.162

ADME Lead V Screening 0.162

CoMFA Analog Similarity 0.162

Combinatorial library Compound_mix Lead 0.162

ADME Compound_mix Target_mix 0.161

Molecular target Drug Target_mix 0.161

ADMET Compound_mix Target 0.159

ADMET Compound_mix Metabolism|Metabolite 0.159

Cheminformatics Compound_mix V Screening 0.159

Combinatorial library Drug Lead 0.158

Scaffold Affinity Drug 0.158

Rule of five Compound_mix Docking 0.158

QSAR Compound_mix V Screening 0.158

Partial agonist Compound_mix Target_mix 0.158

Homolog Enzyme Genome 0.158

SBDD Compound_mix Target 0.157

Rule of five Drug Lipinski 0.157

HTS Assay Compound_mix 0.157

Lipinski Compound_mix Target_mix 0.156

LBDD Compound_mix Lead 0.156

3D-QSAR Enzyme QSAR 0.155

Multiple target Compound_mix Target 0.155

Molecular similarity LBDD Similarity 0.155

HTS Compound_mix Enzyme 0.155

ADMET Drug Target_mix 0.154

CoMFA Compound_mix Train/Test 0.154

Molecular similarity Compound_mix Train/Test 0.154

IC50 Assay Efficacy 0.154

HTS Assay Drug 0.154

Agonist Compound_mix Target_mix 0.154

Druggability Compound_mix Target 0.153

Drug Compound_mix Lead 0.153

Rule of five Docking Drug 0.153

Receptor Enzyme Target_mix 0.153

Molecular target Drug Lead 0.153

Molecular target Compound_mix Lead 0.153

Target_mix Drug Kinase 0.152

Potency Compound_mix Enzyme 0.152

PDB Drug LBDD 0.152

Affinity Compound_mix Enzyme 0.151

Drug targeting Drug Receptor 0.151

Target_mix Compound_mix Enzyme 0.151

Multi drug resistance Assay Drug 0.151

Molecular target Enzyme Target_mix 0.151

Lipinski Target_mix V Screening 0.151

Homolog Enzyme V Screening 0.151

Cheminformatics Compound_mix Lead 0.15

Drug like Docking Drug 0.149

Train/Test Compound_mix QSAR 0.149

Drug like Target_mix V Screening 0.148

Site-directed mutagenesis Compound_mix Enzyme 0.148

Metabolism|Metabolite Enzyme Genome 0.148

Descriptor Drug Kinase 0.147

Lipinski Docking Drug 0.147

Molecular similarity Similarity Target 0.144

in silico Drug Lead 0.144

Drug like Drug Target_mix 0.143

Drug delivery Assay Drug 0.143

3D-QSAR Compound_mix Target_mix 0.143

Off target Drug Target_mix 0.143

Homolog Drug Kinase 0.143

Drug like Compound_mix Target_mix 0.142

Catabolism Compound_mix Enzyme 0.142

Therapeutic index Compound_mix Efficacy 0.142

3D-QSAR Compound_mix Hydrophobic 0.142

Xenobiotic Compound_mix Metabolism|Metabolite 0.141

Targeted drug delivery Drug LBDD 0.141

Receptor Assay Hormone 0.141

Pharmacokinetics Metabolism|Metabolite Systemic 0.141

Lead optimization Lead Target 0.141

Drug like Drug Receptor 0.14

Docking Drug Lead 0.14

3D-QSAR Drug QSAR 0.14

ADME Drug Metabolism|Metabolite 0.139

Volume of distribution Drug Elimination 0.139

Rule of five Compound_mix Target_mix 0.139

CoMFA Compound_mix Target_mix 0.138

Placebo Compound_mix Efficacy 0.138

Molecular similarity 3D-QSAR Compound_mix 0.138

Fragment Compound_mix MD 0.137

Drug delivery Compound_mix Efficacy 0.137

Docking Compound_mix Target_mix 0.137

CoMFA Enzyme QSAR 0.137

Target_mix Fragment Target 0.137

SAR Analog Assay 0.137

Assay Enzyme V Screening 0.137

ADME Enzyme Target_mix 0.136

Chemical database Compound_mix Target 0.136

QSAR Compound_mix Target_mix 0.136

3D-QSAR Compound_mix Train/Test 0.136

Molecular similarity QSAR Similarity 0.136

HTS Drug Lead 0.136

Molecular similarity Compound_mix Hydrophobic 0.135

Lipinski Compound_mix Rule of five 0.135

CoMFA Compound_mix Hydrophobic 0.134

Cheminformatics Compound_mix Enzyme 0.134

SAR Compound_mix QSAR 0.134

Proteinase Compound_mix Enzyme 0.134

ADME Compound_mix in silico 0.133

CoMFA Compound_mix Molecular similarity 0.133

Target Compound_mix Lead 0.133

Pharmacophore Compound_mix Docking 0.133

Pharmacophore Lead V Screening 0.133

Lipinski Drug Target_mix 0.133

G Protein Drug LBDD 0.132

Combinatorial library Compound_mix V Screening 0.131

Chemical database Target V Screening 0.131

Drug disposition Disposition Drug 0.13

Target_mix Efficacy Target 0.129

Metabolism|Metabolite Compound_mix MD 0.129

CoMFA Enzyme Target_mix 0.128

Biotransformation Compound_mix Metabolism|Metabolite 0.128

Scaffold Compound_mix Lead 0.128

ADME Lead Target_mix 0.127

Nuclear hormone receptor Compound_mix Metabolism|Metabolite 0.127

Drug like Compound_mix Docking 0.126

Target Assay Target_mix 0.126

ADMET Affinity Compound_mix 0.125

3D-QSAR Compound_mix Receptor 0.125

Lipinski Compound_mix Target 0.125

Drug targeting Compound_mix Efficacy 0.124

Train/Test Compound_mix V Screening 0.124

Rule of five Drug Target_mix 0.124

3D-QSAR Enzyme Target_mix 0.124

Pharmacophore Enzyme Target_mix 0.124

Pharmacophore Enzyme Lead 0.124

Catabolism Compound_mix Metabolism|Metabolite 0.123

Train/Test Compound_mix Hydrophobic 0.123

Targeted drug delivery Drug Receptor 0.123

pharmacogenetic Drug Metabolism|Metabolite 0.123

in silico Drug LBDD 0.122

Protease Affinity Drug 0.121

Analog Compound_mix Enzyme 0.121

Lead Affinity Drug 0.121

SAR Drug Lead 0.12

Potency Compound_mix Lead 0.12

IC50 Drug Kinase 0.12

CoMFA Enzyme Train/Test 0.119

Pharmacophore Compound_mix Hydrophobic 0.119

Double-blind study Compound_mix Efficacy 0.118

Chemical database Drug Target_mix 0.118

Targeted drug delivery Drug delivery Drug 0.118

SBDD Drug Target 0.118

pharmacogenetic Compound_mix Metabolism|Metabolite 0.118

Cluster Compound_mix MD 0.117

SBDD Docking Drug 0.117

Drug targeting Drug delivery Target_mix 0.116

Drug cocktail Drug Lead 0.116

Descriptor Compound_mix QSAR 0.116

Rule of five Compound_mix Target 0.116

Pharmacokinetics Compound_mix Efficacy 0.116

Multiple target Drug Target_mix 0.116

IC50 Compound_mix V Screening 0.116

Drug cocktail Drug Receptor 0.115

Cytochrome Drug Metabolism|Metabolite 0.115

Drug like Lead V Screening 0.114

Target Enzyme Genome 0.114

RNAi Compound_mix siRNA 0.114

QSAR Compound_mix Hydrophobic 0.114

3D-QSAR CoMFA Compound_mix 0.114

Molecular modeling Drug LBDD 0.114

Kinase Compound_mix Enzyme 0.114

QSAR Compound_mix SAR 0.113

Lead optimization Compound_mix Target_mix 0.113

LBDD Drug Kinase 0.113

QSAR Compound_mix Descriptor 0.112

Protease Enzyme V Screening 0.112

Pharmacophore Compound_mix Receptor 0.112

Molecular similarity Hydrophobic Similarity 0.112

Kinase Affinity Drug 0.112

Diversity Enzyme Genome 0.111

Scaffold Enzyme V Screening 0.111

SBDD Compound_mix Docking 0.111

Molecular target Drug Target 0.111

Molecular modeling Compound_mix Lead 0.111

Druggability Drug Target 0.11

ADME Docking Drug 0.11

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Compound_mix Assay Drug 0.109

CoMFA Hydrophobic Target_mix 0.109

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SAR Compound_mix V Screening 0.109

3D-QSAR Drug LBDD 0.109

Drug targeting Compound_mix Target_mix 0.108

Cheminformatics Drug V Screening 0.108

Target Enzyme V Screening 0.108

Pharmacophore Compound_mix Target 0.108

HTS Enzyme Lead 0.108

ADME Drug Target_mix 0.107

3D-QSAR Compound_mix Template 0.107

Polymorphism Genome Receptor 0.107

Pharmacokinetics Compound_mix Metabolism|Metabolite 0.107

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ADME Compound_mix Target 0.106

Train/Test Compound_mix Lead 0.106

Targeted drug delivery Compound_mix Efficacy 0.106

MD Drug Kinase 0.106

in silico Compound_mix Target_mix 0.106

Hydrophobic Compound_mix Enzyme 0.106

Hydrophilic Compound_mix Hydrophobic 0.106

HTS Lead V Screening 0.106

Target Drug Lead 0.105

Pharmacokinetics Assay Drug 0.105

P-glycoprotein Compound_mix Enzyme 0.105

Lead optimization Compound_mix Target 0.105

Chemical diversity Compound_mix V Screening 0.104

Descriptor Compound_mix Enzyme 0.103

Cytochrome Enzyme Lead 0.103

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QSAR Compound_mix Receptor 0.103

Nucleoside Genome Receptor 0.103

Medicinal chemistry Compound_mix Target_mix 0.103

Lipinski LBDD V Screening 0.102

Intercalation Assay Compound_mix 0.102

EC50 Assay Compound_mix 0.101

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Receptor Assay Target_mix 0.101

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3D-QSAR Hydrophobic Target_mix 0.101

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Homolog Enzyme Target_mix 0.101

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siRNA Efficacy Target 0.1

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Partial agonist Agonist Target_mix 0.099

Fingerprint Compound_mix V Screening 0.098

ADMET Target V Screening 0.098

Chemical database Enzyme Target 0.098

Potency Assay Compound_mix 0.098

3D-QSAR Similarity Target_mix 0.098

Pharmacophore Analog V Screening 0.098

Pharmacophore Hydrophobic Target_mix 0.098

ADMET Drug Target 0.097

Prodrug Compound_mix Efficacy 0.096

IC50 Analog Assay 0.096

Genome Compound_mix MD 0.096

ADMET Drug in silico 0.095

CoMFA Compound_mix Receptor 0.095

PDB Compound_mix Template 0.095

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IC50 Enzyme Lead 0.094

Docking Enzyme Lead 0.093

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Rule of five Compound_mix Drug like 0.093

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Pharmacophore Drug Receptor 0.093

PDB Compound_mix Target_mix 0.093

Alpha-helix Beta-barrel Enzyme 0.093

Drug cocktail Compound_mix Lead 0.092

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Chemokine Compound_mix Receptor 0.091

Template Compound_mix Enzyme 0.091

Receptor Drug Kinase 0.091

PDB Enzyme Target_mix 0.091

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in silico Enzyme Lead 0.091

IC50 Drug Lead 0.091

G Protein Lead Receptor 0.091

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Peptidase Compound_mix Efficacy 0.09

PDB Compound_mix V Screening 0.09

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Prodrug Compound_mix Metabolism|Metabolite 0.089

PDB Compound_mix Lead 0.089

Lipinski Compound_mix Receptor 0.089

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Docking Kinase V Screening 0.088

CoMFA Compound_mix Docking 0.088

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Targeted drug delivery Drug delivery Target 0.088

SBDD Compound_mix Receptor 0.088

Prodrug Drug Systemic 0.087

3D-QSAR Enzyme Train/Test 0.087

PDB Compound_mix Docking 0.087

Lead optimization Drug Target_mix 0.087

ADME LBDD Lead 0.086

Molecular target Assay Target_mix 0.086

Descriptor Compound_mix V Screening 0.085

Target_mix Compound_mix Lead 0.085

3D-QSAR QSAR Target_mix 0.085

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Homolog Compound_mix Lead 0.085

Disposition Compound_mix Elimination 0.084

CoMFA Similarity Target 0.084

CoMFA LBDD Similarity 0.084

Multi drug resistance Drug Lead 0.084

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Lipinski Compound_mix Drug like 0.084

in silico Compound_mix Docking 0.084

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Target_mix Assay Receptor 0.083

SAR Analog Compound_mix 0.083

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Bioinformatics Compound_mix Enzyme 0.081

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QSAR Drug Lead 0.081

Pharmacokinetics Compound_mix Elimination 0.081

pharmacogenetic Compound_mix Efficacy 0.081

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Kinase Compound_mix Lead 0.079

Homolog Compound_mix Template 0.079

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Rule of five Drug Target 0.078

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Genome Assay Polymorphism 0.078

ADME Affinity Compound_mix 0.077

Lipinski Drug Rule of five 0.077

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Target Drug LBDD 0.076

QSAR Enzyme Target_mix 0.076

QSAR Hydrophobic Target_mix 0.076

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in silico Enzyme Target_mix 0.076

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Coenzyme Enzyme Target_mix 0.075

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Homolog Drug LBDD 0.075

CoMFA Compound_mix SAR 0.074

CoMFA QSAR Target_mix 0.074

Polymorphism Fragment Target 0.074

Pharmacophore Lead Target_mix 0.074

P-glycoprotein Compound_mix Metabolism|Metabolite 0.074

Lipinski Drug Target 0.074

Homolog Compound_mix Target_mix 0.074

V Screening Compound_mix Enzyme 0.073

Scaffold Compound_mix Enzyme 0.073

3D-QSAR Lead QSAR 0.073

Polymorphism Enzyme Fragment 0.073

P-glycoprotein Assay Compound_mix 0.073

Compound_mix Drug Kinase 0.072

Nuclear hormone receptor Drug Target_mix 0.072

MD Compound_mix Enzyme 0.072

LBDD Compound_mix V Screening 0.072

HTS Assay Target_mix 0.072

Affinity Enzyme V Screening 0.071

Enzyme Affinity Drug 0.071

Enzyme Assay Hormone 0.071

Efficacy Compound_mix MD 0.071

ADMET Docking Lead 0.071

Antagonist Assay Receptor 0.071

MD Drug LBDD 0.071

Efflux pump Compound_mix Multi drug resistance 0.07

Target_mix Assay Hormone 0.07

SAR Compound_mix Receptor 0.07

QSAR Descriptor Drug 0.07

QSAR Receptor Similarity 0.07

Multiple target Drug Target 0.07

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Molecular similarity Compound_mix Receptor 0.07

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QSAR Drug LBDD 0.069

Pharmacophore Assay Compound_mix 0.069

Assay Compound_mix Enzyme 0.069

Kinase Genome Receptor 0.069

Homolog Drug Lead 0.069

Drug cocktail Drug Efficacy 0.068

V Screening Compound_mix Lead 0.068

ADME Target V Screening 0.067

Chemokine Compound_mix Target_mix 0.066

Pharmacophore Hydrophobic Lead 0.066

PDB Drug Lead 0.066

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Lipinski Docking Target_mix 0.066

LBDD Enzyme V Screening 0.066

Agonist Antagonist Compound_mix 0.066

ADME LBDD V Screening 0.065

Drug delivery Assay Efficacy 0.065

Drug cocktail Compound_mix Drug 0.065

Xenobiotic Drug Metabolism|Metabolite 0.065

SAR Enzyme Target_mix 0.065

3D-QSAR CoMFA Drug 0.065

3D-QSAR Target_mix V Screening 0.065

Partial agonist Agonist Receptor 0.065

MD Enzyme V Screening 0.065

in silico Drug V Screening 0.065

Homolog Compound_mix V Screening 0.065

Drug like Drug Target 0.064

Docking Compound_mix Target 0.064

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Targeted drug delivery Compound_mix Drug 0.064

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Lipinski Compound_mix in silico 0.063

Hormone Genome Receptor 0.063

ADME Lead Target 0.062

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CoMFA Analog Compound_mix 0.062

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Train/Test Compound_mix Template 0.062

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G Protein Drug Target_mix 0.062

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Nuclear hormone receptor Compound_mix Target 0.06

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ADME Drug in silico 0.058

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CoMFA 3D-QSAR Enzyme 0.058

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Target Lead Target_mix 0.058

SAR Compound_mix Hydrophobic 0.058

Prodrug Drug Metabolism|Metabolite 0.058

Pattern recognition Compound_mix Receptor 0.058

Nuclear hormone receptor Receptor Target 0.058

Multi drug resistance Compound_mix Enzyme 0.058

HTS Compound_mix Target_mix 0.058

ADMET Docking Target 0.057

Docking Affinity Compound_mix 0.057

Docking Assay Compound_mix 0.057

CoMFA Compound_mix Target 0.057

QSAR 3D-QSAR Compound_mix 0.057

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Peptidase Compound_mix Target_mix 0.057

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Lead Compound_mix Enzyme 0.057

HTS Target V Screening 0.057

G Protein Compound_mix Lead 0.057

Affinity Compound_mix Lead 0.056

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SAR Drug QSAR 0.056

Pharmacophore Assay Drug 0.056

PDB Compound_mix Target 0.056

CoMFA Hydrophobic Similarity 0.055

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P-glycoprotein Drug Metabolism|Metabolite 0.055

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in silico Kinase V Screening 0.055

CoMFA QSAR Similarity 0.054

Cheminformatics Compound_mix Target 0.054

Chemical database Docking Drug 0.054

Nuclear hormone receptor Hormone Target_mix 0.054

in silico Compound_mix Target 0.054

ADMET Docking V Screening 0.053

Drug like Drug in silico 0.053

Drug like Analog Drug 0.053

Drug disposition Compound_mix Drug 0.053

Drug delivery Drug Lead 0.053

Cheminformatics Drug Target_mix 0.053

Beta-barrel Compound_mix Enzyme 0.053

P-glycoprotein Compound_mix Multi drug resistance 0.053

LBDD Affinity Compound_mix 0.053

Compound_mix Drug Lead 0.052

Combinatorial library Drug V Screening 0.052

Receptor Drug Target_mix 0.052

Pharmacophore Target V Screening 0.052

pharmacogenetic Drug Target_mix 0.052

Nuclear hormone receptor LBDD Target_mix 0.052

Nuclear hormone receptor Agonist Compound_mix 0.052

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Antagonist Drug Target_mix 0.052

in silico Target_mix V Screening 0.052

Drug targeting Compound_mix Drug delivery 0.051

Drug like Target V Screening 0.051

Rule of five Docking Target_mix 0.051

pharmacogenetic Compound_mix Target_mix 0.051

Assay Compound_mix MD 0.051

LBDD Genome Receptor 0.051

HTS Enzyme Target_mix 0.051

G Protein Compound_mix V Screening 0.051

Drug targeting Compound_mix Receptor 0.05

Cluster Enzyme Genome 0.05

QSAR Hydrophobic Receptor 0.05

Pharmacophore Lead Receptor 0.05

Medicinal chemistry Compound_mix Scaffold 0.05

Lipinski Analog Compound_mix 0.05

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Receptor Compound_mix Enzyme 0.049

Intercalation Affinity Compound_mix 0.049

IC50 Drug Ki 0.049

G Protein Agonist Compound_mix 0.049

Genome Diversity Metabolism|Metabolite 0.049

ED50 Compound_mix Enzyme 0.048

Drug safety|Drug-safety Compound_mix Drug 0.048

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Train/Test Enzyme QSAR 0.048

3D-QSAR Compound_mix Pharmacophore 0.048

PDB Compound_mix Homolog 0.048

Nucleic acid Compound_mix Enzyme 0.048

Multi drug resistance Compound_mix V Screening 0.048

Drug like Drug Hydrophobic 0.047

Descriptor Drug Lead 0.047

CoMFA Affinity Compound_mix 0.047

Train/Test CoMFA Compound_mix 0.047

Targeted drug delivery Compound_mix Target 0.047

Lead optimization Drug Target 0.047

Combinatorial library Compound_mix Target_mix 0.046

Chemical database Compound_mix in silico 0.046

Target_mix Enzyme V Screening 0.046

Pharmacophore Hydrophobic Receptor 0.046

Log P Compound_mix Target_mix 0.046

Rule of five Drug Drug like 0.045

QSAR Compound_mix Train/Test 0.045

Molecular modeling Enzyme Lead 0.045

in silico Drug Target_mix 0.045

Drug targeting Compound_mix Target 0.044

Cytochrome Compound_mix Lead 0.044

Scaffold Assay Drug 0.044

3D-QSAR Compound_mix Target 0.044

Cytochrome Enzyme Target_mix 0.043

Train/Test Compound_mix SAR 0.043

SAR Enzyme QSAR 0.043

Rule of five Lipinski Target 0.043

QSAR Analog Compound_mix 0.043

Pharmacophore Docking Drug 0.043

Pharmacokinetics Assay Compound_mix 0.043

Molecular similarity CoMFA Target_mix 0.043

Molecular similarity Analog Compound_mix 0.043

Metabolism|Metabolite Enzyme Lead 0.043

Drug like Compound_mix Efficacy 0.042

Chemical database Docking Lead 0.042

SBDD Compound_mix Drug 0.042

HTS Assay V Screening 0.042

G Protein MD Receptor 0.042

ED50 Compound_mix Efficacy 0.041

ABC protein Compound_mix Multi drug resistance 0.041

Rule of five Docking Lipinski 0.041

Molecular similarity QSAR Target_mix 0.041

ADME Docking Target_mix 0.04

Pharmacokinetics Compound_mix Enzyme 0.04

microRNA Genome Target_mix 0.04

LBDD Drug Receptor 0.04

in silico Docking Metabolism|Metabolite 0.04

G Protein Compound_mix Target 0.04

Descriptor Drug QSAR 0.039

Chemical database Compound_mix Receptor 0.039

Site-specific delivery Compound_mix Drug 0.039

3D-QSAR Analog Compound_mix 0.039

Affinity Drug Kinase 0.038

Epigenetic Compound_mix Lead 0.038

Drug like Compound_mix Receptor 0.038

Docking Drug Target_mix 0.038

QSAR Similarity Target_mix 0.038

Proteinase Assay Compound_mix 0.038

3D-QSAR Compound_mix Kinase 0.038

ADMET in silico Target_mix 0.037

Drug Compound_mix V Screening 0.037

ADME Drug Target 0.037

Docking Drug Receptor 0.037

Target Genome Receptor 0.037

SAR Enzyme Lead 0.037

3D-QSAR Drug V Screening 0.037

Target Target_mix V Screening 0.036

Pattern recognition Compound_mix Target_mix 0.036

Off target siRNA Target_mix 0.036

in silico Assay Drug 0.036

Chemokine Lead Receptor 0.035

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Enzyme Assay Polymorphism 0.034

Docking Compound_mix in silico 0.034

Train/Test Hydrophobic Receptor 0.034

Pharmacophore Compound_mix QSAR 0.034

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Lipinski Docking V Screening 0.034

Kinase Enzyme Target_mix 0.034

Train/Test Compound_mix Docking 0.033

Target_mix Drug Lead 0.033

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Nucleoside Compound_mix Enzyme 0.033

Lipinski Drug Drug like 0.033

Drug like Compound_mix Scaffold 0.032

Drug cocktail Drug Target_mix 0.032

Descriptor Drug LBDD 0.032

CoMFA Target_mix Train/Test 0.032

Cheminformatics Compound_mix Docking 0.032

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QSAR Affinity Compound_mix 0.032

3D-QSAR Affinity Compound_mix 0.032

3D-QSAR Hydrophobic Target 0.032

Nuclear hormone receptor Receptor Target_mix 0.032

Lead Enzyme V Screening 0.032

G Protein Enzyme Target_mix 0.032

Drug cocktail Compound_mix Target_mix 0.031

Wild-type Compound_mix Enzyme 0.031

V Screening Drug Lead 0.031

Volume of distribution Drug Pharmacokinetics 0.031

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Template Compound_mix Lead 0.031

3D-QSAR Compound_mix Molecular similarity 0.031

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Drug like Drug QSAR 0.03

Drug delivery Drug Receptor 0.03

Drug delivery Drug LBDD 0.03

Drug delivery Assay Compound_mix 0.03

Chemokine Compound_mix Lead 0.03

Target Drug Receptor 0.03

Target_mix Drug LBDD 0.03

Solubility Compound_mix Lead 0.03

QSAR Compound_mix Docking 0.03

Molecular modeling Compound_mix Target 0.03

MD Compound_mix Lead 0.03

Lipinski Docking Target 0.03

Agonist Drug Target_mix 0.03

Train/Test Descriptor Drug 0.029

Train/Test Analog Compound_mix 0.029

Assay Affinity Drug 0.029

Antagonist Compound_mix Enzyme 0.029

LBDD Assay Compound_mix 0.029

Kinase Compound_mix Receptor 0.029

Ki Enzyme Target_mix 0.029

Hydrophobic Compound_mix Lead 0.029

Drug Assay Efficacy 0.028

siRNA Compound_mix Lead 0.028

SAR Hydrophobic Target_mix 0.028

Polymorphism Fragment Target_mix 0.028

Nuclear hormone receptor LBDD Receptor 0.028

Analog Drug Lead 0.028

G Protein Target_mix V Screening 0.028

Druggability Compound_mix Drug 0.027

Chemokine Drug Receptor 0.027

Target Enzyme Lead 0.027

Systems biology Compound_mix Target_mix 0.027

siRNA Assay Target_mix 0.027

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HTS Compound_mix Target 0.027

Efflux pump Compound_mix Target_mix 0.026

Docking Assay Drug 0.026

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V Screening Assay Drug 0.026

PDB Docking Drug 0.026

Kinase Enzyme Genome 0.026

in silico Drug Receptor 0.026

HTS Assay Target 0.026

Homolog Compound_mix Target 0.026

Drug delivery Compound_mix Enzyme 0.025

Docking Analog Assay 0.025

Solubility Drug Lead 0.025

siRNA Compound_mix Target_mix 0.025

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Scaffold Assay Compound_mix 0.025

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Ki Compound_mix Lead 0.025

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Template Drug LBDD 0.024

QSAR Drug SAR 0.024

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Pharmacophore LBDD Lead 0.024

pharmacogenetic Compound_mix Target 0.024

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in silico Docking Drug 0.024

ADME Docking V Screening 0.023

Drug delivery Compound_mix Lead 0.023

Docking Compound_mix Receptor 0.023

Xenobiotic Enzyme Polymorphism 0.023

Receptor Compound_mix Lead 0.023

3D-QSAR Drug SAR 0.023

Multi drug resistance Compound_mix Drug 0.023

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Lipinski Compound_mix Drug 0.023

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V Screening Assay Compound_mix 0.022

3D-QSAR QSAR Target 0.022

Pharmacophore Enzyme Hydrophobic 0.022

Assay Enzyme Genome 0.022

Off target siRNA Target 0.022

New Chemical Entity Drug Target_mix 0.022

Agonist Assay Receptor 0.022

Drug Compound_mix Target_mix 0.021

CoMFA Docking Similarity 0.021

Therapeutic index Drug Efficacy 0.021

3D-QSAR Lead Target_mix 0.021

Pharmacophore Compound_mix in silico 0.021

P-glycoprotein Compound_mix Drug 0.021

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Multi drug resistance Drug LBDD 0.021

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IC50 Drug LBDD 0.021

Cytochrome Drug Lead 0.02

CoMFA QSAR Target 0.02

Targeted drug delivery Compound_mix Receptor 0.02

SAR Assay Drug 0.02

QSAR Enzyme SAR 0.02

3D-QSAR QSAR Receptor 0.02

3D-QSAR LBDD Lead 0.02

PDB Target_mix V Screening 0.02

Affinity Enzyme Genome 0.019

Drug targeting Drug Efficacy 0.019

Drug like Compound_mix Hydrophobic 0.019

Targeted drug delivery Drug delivery Efficacy 0.019

QSAR Compound_mix Target 0.019

Pharmacophore Affinity Compound_mix 0.019

Pharmacokinetics Compound_mix Lead 0.019

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Lipinski Docking Receptor 0.019

G Protein Receptor Target 0.019

Epigenetic Compound_mix Enzyme 0.018

SBDD Docking Target_mix 0.018

QSAR Target_mix V Screening 0.018

Pipeline Compound_mix Target_mix 0.018

Pharmacophore Drug QSAR 0.018

IC50 Enzyme Target_mix 0.018

Template Enzyme Target_mix 0.017

Target_mix Enzyme Target 0.017

Systems biology Drug Target_mix 0.017

Pharmacophore Enzyme Target 0.017

Pharmacophore Hydrophobic Target 0.017

PDB Compound_mix in silico 0.017

Nuclear hormone receptor Compound_mix LBDD 0.017

Molecular modeling Compound_mix Template 0.017

Analog Drug Kinase 0.017

Homolog Compound_mix Docking 0.017

Agonist Compound_mix Lead 0.017

CoMFA SAR Similarity 0.016

Target Assay Drug 0.016

Solubility Compound_mix Efficacy 0.016

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SAR Hydrophobic Receptor 0.016

Molecular modeling Drug Target_mix 0.016

Kinase Enzyme Lead 0.016

HTS Affinity V Screening 0.016

Drug like Lead Target 0.015

Systems biology Compound_mix Target 0.015

QSAR Enzyme Hydrophobic 0.015

QSAR Drug Receptor 0.015

Pharmacophore Analog Compound_mix 0.015

pharmacogenetic Compound_mix Drug 0.015

Lipinski Rule of five Target_mix 0.015

IC50 Compound_mix Efficacy 0.015

Drug like Docking Lead 0.014

Biomarker Compound_mix Enzyme 0.014

Therapeutic index Compound_mix Target_mix 0.014

QSAR Enzyme Lead 0.014

Pipeline Drug Target_mix 0.014

PDB Affinity Compound_mix 0.014

Homolog Enzyme Target 0.014

Homolog Drug Target_mix 0.014

ADME Analog Compound_mix 0.013

Drug cocktail Compound_mix Receptor 0.013

Combinatorial library Target_mix V Screening 0.013

Combinatorial library Lead V Screening 0.013

Coenzyme Compound_mix Metabolism|Metabolite 0.013

Template Compound_mix Homolog 0.013

SAR Compound_mix Descriptor 0.013

Proteinase Compound_mix Protease 0.013

Protease Enzyme Target_mix 0.013

3D-QSAR Enzyme SAR 0.013

Pharmacophore Similarity Target_mix 0.013

Pharmacophore Drug Hydrophobic 0.012

Pharmacophore Docking Enzyme 0.012

PDB Enzyme Target 0.012

Lipinski Compound_mix Pharmacophore 0.012

Lead Drug Kinase 0.012

Hydrophilic Assay Drug 0.012

G Protein Lead Target_mix 0.012

Efflux pump Drug Target_mix 0.011

Efflux pump Compound_mix Drug 0.011

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Train/Test Enzyme Hydrophobic 0.011

Targeted drug delivery Drug Target 0.011

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3D-QSAR LBDD QSAR 0.011

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Hydrophobic Enzyme V Screening 0.011

G Protein Antagonist Compound_mix 0.011

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Drug targeting Drug Target 0.01

Double-blind study Drug Efficacy 0.01

QSAR Drug V Screening 0.01

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3D-QSAR Enzyme Target 0.01

Pharmacophore Affinity V Screening 0.01

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Peptidase Compound_mix Receptor 0.01

PDB Drug Target_mix 0.01

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Antagonist Assay Target_mix 0.01

Hydrophobic Drug LBDD 0.01

Affinity Genome Receptor 0.009

Enzyme Assay Efficacy 0.009

Drug delivery Metabolism|Metabolite Systemic 0.009

CoMFA Compound_mix Kinase 0.009

QSAR Drug Train/Test 0.009

PDB Drug V Screening 0.009

Partial agonist Receptor Target_mix 0.009

Nuclear hormone receptor Hormone Receptor 0.009

New Chemical Entity Compound_mix Target 0.009

Multi drug resistance Drug V Screening 0.009

Metabolism|Metabolite Enzyme V Screening 0.009

Metabolism|Metabolite Compound_mix Lead 0.009

Genome Metabolism|Metabolite Similarity 0.009

Efflux pump Drug Multi drug resistance 0.008

Efficacy Affinity Drug 0.008

Drug like Compound_mix Lipinski 0.008

Docking Assay Efficacy 0.008

Chemical database Compound_mix Pharmacophore 0.008

Wild-type Enzyme Lead 0.008

Train/Test Target_mix V Screening 0.008

Pharmacophore Drug Train/Test 0.008

Lipinski LBDD Target 0.008

Drug like Docking Target_mix 0.007

Chemical database Docking Target_mix 0.007

Prodrug Compound_mix Drug 0.007

Multi drug resistance Compound_mix Efficacy 0.007

Medicinal chemistry Analog Compound_mix 0.007

in silico Assay Compound_mix 0.007

Agonist Lead Receptor 0.007

G Protein LBDD Target_mix 0.007

3D-QSAR Docking QSAR 0.006

3D-QSAR Target_mix Train/Test 0.006

Pharmacokinetics Efficacy Target 0.006

Affinity Enzyme Lead 0.005

Affinity Compound_mix V Screening 0.005

Disposition Drug Elimination 0.005

Train/Test QSAR Target_mix 0.005

Target Assay Efficacy 0.005

SAR Analog Drug 0.005

Pharmacophore Compound_mix Kinase 0.005

Pharmacophore Analog Drug 0.005

Analog Assay Compound_mix 0.005

Lipophilicity Compound_mix Target_mix 0.005

HTS Drug Target_mix 0.005

Hormone Enzyme Genome 0.005

Drug like Docking Enzyme 0.004

CoMFA LBDD QSAR 0.004

Combinatorial library Compound_mix Target 0.004

Potency Drug LBDD 0.004

Pharmacophore Docking Target_mix 0.004

Hormone Compound_mix Enzyme 0.004

Efflux pump Compound_mix Target 0.003

Drug delivery Efficacy Target 0.003

Docking Compound_mix Homolog 0.003

Clone Compound_mix Enzyme 0.003

Chemical database Docking V Screening 0.003

Train/Test Compound_mix Pharmacophore 0.003

Potency Enzyme Lead 0.003

Oncogene Compound_mix Target_mix 0.003

Molecular modeling Docking Drug 0.003

Antagonist Compound_mix Lead 0.003

HTS Lead Target_mix 0.003

Template Drug Lead 0.002

Target_mix Lead Receptor 0.002

3D-QSAR Docking Enzyme 0.002

Polymorphism Fragment V Screening 0.002

Molecular similarity LBDD QSAR 0.002

Medicinal chemistry Drug Target 0.002

Affinity Drug Lead 0.001

Protease Compound_mix Lead 0.001

3D-QSAR LBDD Similarity 0.001

Molecular modeling Drug Receptor 0.001

Lipophilicity Analog Compound_mix 0.001

Kinase Enzyme V Screening 0.001

Train/Test Drug Hydrophobic 0

Metabolism|Metabolite Drug Kinase 0

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