GVK BIO Informatics ICIC 2013 Sreeni Devidas Ph.D.
Vice President Business Development
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Industry Recognition
GVK BIO INFORMATICS
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Knowledge
Base
Annotation & Scientific
Data Management
Predictive Analytics
IPR
Environmental Modelling and Eco-Tox Risk Assessment
BIO IT
- Patents, Journals - Public Domain Information - Client’s Proprietary data
- Small Molecules SAR - Biomarker - Clinical Trial Outcome
- Predictive Biology - Drug Repurposing - Clinical Pharmacology
- Prior Art search - FTO search - Novelty search
- Application Development - Application Integration - Application Management
- PEC Assessment Reports - Environmental Fate Registration Report - Eco toxicological Risk Assessment
COMPLETE SOLUTION FROM KNOWLEDGE MANAGEMENT TO PREDICTIVE ANALYTICS
KNOWLEDGE BASE
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CTOD Clinical Trial Outcome Database
A web-based application
6.3 million small
molecules
16 million SAR points
(2.9 million Patents,
350,000 Journals)
26,000 biomarkers
17 therapeutic
areas
840 indications
(100,000
references)
A web based biomarker database
~ 1 Mn patients
2,200 trials
19 Indications
(150,000 references)
Key Differentiators
• Comprehensiveness • Current-ness • Usability • Comprehendability • Credibility
KNOWLEDGE BASE DEVELOPMENT- CUSTOM DATA CURATION FOR FIVE LEADING DATABASE PROVIDERS
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REACTIONS
CLINICAL DATA CURATION
3 Million Reactions throughput per year
Developed Advanced Curation Tools to
Improve Productivity
Throughput of
600,000 Journals per
annum
Curation and Indexing of Life Sciences and Toxicology Journals
Throughput of 50,000
Trials per annum
200,000 Journals per
annum
Key Differentiators
• Comprehensiveness • Current-ness • Usability • Comprehendability • Credibility
CURATION FROM JOURNAL ARTICLES
G
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Value addition through scientific data after stringent data mining and quality process
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Chemical space
Multi dimensional relational data
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With One Of You Can Explore Data from
Chemical Structures
6.3 million
Scaffolds
~1.1 million
Frameworks or Cores
150,000
SAR Activities
~ 16 million
Targets
6200+
Pharmacokinetics/Metabolism
1.4 million
Literature Screened
3.5 million
Patents
0.07 million
(3.2 M Screened)
Articles
0.3 million
Clinical Compounds
~ 24,500
Drugs
~4750
Toxic Compounds
26,100
CLICK
Pharmacological Space
Literature Space
Clinical, Marketed
& Toxic Area
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Manual curation with three levels of quality check
Standard Ontology for the data fields
Regular monthly data updates
Pharmacological Journals
Company web sites, Conferences
FDA/EMEA Docs
Patents (US, WO, EP, GB, JP)
Medicinal Chemistry Journals
Data Sources
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Scientific Reviews Clinical Trail Registries
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Target
Databases
Records curated from journals and patents. Popular target families like GPCR, Kinase, NHR, Peptidases etc
Drug
Database Contains information on launched drugs
Clinical
Candidate
Database
Compounds that have crossed the IND phase and either ARE or WERE in the Clinical Phase
Mechanism
based
Toxicity
Database
Contains data on the toxicity, routes of metabolism, organ-species-effects of toxicity
Med-Chem
Database
Natural Product
Database
Records curated from medicinal chemistry journals
Databases Integrated in GOSTAR Databases Integrated in GOSTAR
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Many publications using GOSTAR database
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S.No Title Publication Company
1
Systematic exploration of dual-acting modulators from a
combined medicinal chemistry and biology perspective
Journal Of Medicinal Chemistry Jan 3, 2013
2
Molecular clinical safety intelligence: a system for bridging clinically focused safety knowledge to early-stage drug
discovery – the GSK experience
Drug Discovery Today Volume 16, Numbers 15/16 August 2011
3 What Do Medicinal Chemists Actually Make? A
50-Year Retrospective Journal Of Medicinal Chemistry
April 25, 2011
4
Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking
1654 human protein targets by assayed compounds and molecular scaffolds
Journal of Cheminformatics 2011, 3:14
5
Are There Differences between Launched Drugs, Clinical Candidates, and Commercially Available
Compounds?
Kazuki Ohno, Yuichi Nagahara, Kazuhisa Tsunoyama, and Masaya Orita
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GOSTAR database- list of publications
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S.no Title Publication Authors Company
1
Systematic exploration of dual-acting modulators from a
combined medicinal chemistry and biology perspective
Journal Of Medicinal Chemistry Jan 3, 2013
Aurelie Bornot, Udo Bauer, Alastair Brown, Mike Firth, Caroline Hellawell, and Ola Engkvist
2
Molecular clinical safety intelligence: a system for bridging clinically focused safety knowledge to early-stage drug
discovery – the GSK experience
Drug Discovery Today Volume 16, Numbers 15/16 August
2011
Dana E. Vanderwall, Nancy Yuen,*, Mohammad Al-Ansari, James Bailey,
David Fram, Darren V.S. Green, Stephen Pickett, Giovanni Vitulli, Juan I. Luengo and
June S. Almenoff
3 What Do Medicinal Chemists Actually
Make? A 50-Year Retrospective Journal Of Medicinal Chemistry
April 25, 2011
W. Patrick Walters,* Jeremy Green, Jonathan R. Weiss, and Mark A.
Murcko
4
Analysis of in vitro bioactivity data extracted from drug discovery literature
and patents: Ranking 1654 human protein targets by assayed compounds and
molecular scaffolds
Journal of Cheminformatics 2011, 3:14
Christopher Southan, Kiran Boppana, Sarma A.R.P. Jagarlapudi,
Sorel Muresan
5 Physicochemical property profiles of
marketed drugs, clinical candidates and bioactive compounds
Bioorg. Med. Chem. Lett. 2009, 19 (24), 6943-6947
Christian Tyrchan, Niklas Blomberg, Ola Engkvist, Thierry Kogej, Sorel
Muresan
6 Escape from Flatland: Increasing Saturation
as an Approach to Improving Clinical Success
J. Med. Chem., 2009, 52, 6752-6756
Frank Lovering, Jack Bikker, Christine Humblet
7
Quantitative assessment of the expanding complementarity between public and
commercial databases of bioactive compounds
Journal of Cheminformatics, 2009, 1:10, 1-17
Christopher Southan, Peter Varkonyi, Sorel Muresan
8 Novel Chemical Space Exploration via
Natural Products J. Med. Chem., 2009, 52 (7),
1953-1962
Josefin Rosen, Johan Gottfries, Sorel Muresan, Anders Backlund, Tudor I.
Oprea
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Contd..
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9 ProSAR: A New Methodology for
Combinatorial Library Design J. Chem. Inf. Model., 2009, 49
(3), 603-614
Hongming Chen, Ulf Borjesson, Ola Engkvist, Thierry Kogej, Mats
A. Svensson, Niklas Blomberg, Dirk Weigelt, Jeremy N. Burrows, Tim
Lange
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Gaining insight into off-target mediated effects of drug candidates with a
comprehensive systems chemical biology analysis
J. Chem. Inf. Model., 2009, 49, 308-317
Josef Scheiber, Bin Chen, Mariusz Milik, Sai Chetan K. Sukuru,
Andreas Bender, Dmitri Mikhailov, Steven Whitebread, Jacques
Hamon, Kamal Azzaoui, Laszlo Urban, Meir Glick, John W. Davies,
Jeremy L. Jenkins
11 Visual exploration of structure-activity relationship using maximum common
framework
J Comput Aided Mol Des., 2008, 22, 571-578
Sung Jin Cho, Yaxiong Sun
12 Kinase-likeness and Kinase-Privileged
Fragments: Toward Virtual Polypharmacology
J. Med. Chem., 2008, 51, 1214-1222
Alex M. Aronov, Brian McClain, Cameron Stuver Moody, Mark A.
Murcko
13 The influence of drug-like concepts on decision-making in medicinal chemistry
Nature Reviews: Drug Discovery, 2007, 6, 881-890
Paul D. Leeson, Brian Springthorpe
14 Complementarity Between Public and
Commercial Databases: New Opportunities in Medicinal Chemistry Informatics
Current Topics in Medicinal Chemistry, 2007, 7, 1502-1508
Christopher Southan, Peter Varkonyi, Sorel Muresan
15 Outsourcing lead optimization: constant
change is here to stay
Drug Discovery Today, Vol. 12, No. 1/2, 2007, 62-70
David E. Clark
16 Shape Signatures: speeding up computer
aided drug discovery Drug Discovery Today, Vol. 11,
No. 19/20, 2006, 895-904
Peter J. Meek, ZhiWei Liu, LiFeng Tian, Ching Y. Wang, William J.
Welsh, Randy J. Zauhar
17 Dependence of Molecular Properties on
Proteomic Family for Marketed Oral Drugs J. Med. Chem., 2006, 49, 3451-
3453
Michal Vieth, Jeffrey J. Sutherland
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