8 th iranian workshop of chemometrics 7-9 february 2009 progress of chemometrics in iran mehdi...
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8th Iranian workshop of Chemometrics7-9 February 2009
Progress of Chemometrics in Iran
Mehdi Jalali-Heravi
February 2009
In the Name of God
8th Iranian workshop of Chemometrics7-9 February 2009
First paper of Chemometrics in Iran
Chemometrics Events
Iranian Chemometrics Committee under Iranian Chemical Society, 2000
First Chemometrics seminar held in Arak, 2006
Seven annual Iranian Chemometrics workshops
8th Iranian workshop of Chemometrics7-9 February 2009
8th Iranian workshop of Chemometrics7-9 February 2009
Iranian workshops of Chemometrics
1st (2001)
2nd (2002) : PCA, PLS, ITTFA, MCR
3rd (2003): PCA, QSAR, Net Analytical signal
4th (2004) : Three-way analysis, EFA, Factor selection methods
5th (2006): Rank annihilation based methods (RAFA, GRAM), QSAR
6th (2007): Model-based analysis
7th (2008): Model-free analysis
8th (2009): QSAR
8th Iranian workshop of Chemometrics7-9 February 2009
Paul Geladi, SwedenRichard G. Brereton, England
Marcel Maeder, Australia Roma Tauler, Spain
8th Iranian workshop of Chemometrics7-9 February 2009
Roberto Todeschini Davide Ballabio
8th Iranian workshop of Chemometrics7-9 February 2009
8th Iranian workshop of Chemometrics7-9 February 2009
Participants in Iranian Workshop of Chemometrics
8th Iranian workshop of Chemometrics7-9 February 2009
Chemometrics in Iran
MVC: 33.1
8th Iranian workshop of Chemometrics7-9 February 2009
Quantitative-Structure Activity Relationship (QSAR)
MLR, PLS, PCR KPLS, ANN, GA-ANN, ANFISCART, SVM, MARS
Quantitative Structure Property/Activity Relationship is the process by which chemical structure is quantitatively correlated with a well defined process, such as chemical property/biological activity.
Descriptors calculation Data compression Model construction and validation
Quantitative Structure-Activity Relationship (QSAR) Models
Set of Compounds
Activity Data (Y) Molecular Descriptors (Xi)
QSARY = f(Xi)
InterpretationPrediction
Types of Molecular Descriptors
*
O
CH2 CH2
O
NH CH CH2
O
O
O
O
CH2 O
CH2
OH
CH2 *n
Constitutional, Topological
2-D structural formula
Electrostatic
Geometrical
3-D shape and structure
Quantum Chemical
Hybrid descriptors
8th Iranian workshop of Chemometrics7-9 February 2009
8th Iranian workshop of Chemometrics7-9 February 2009
QSAR and Drug Design
New compounds with improved biological activity
Compounds + biological activity
QSAR
8th Iranian workshop of Chemometrics7-9 February 2009
Drug Discovery ProcessTime and Money
12 to 24 years
1 drug
50,000 - 5,000,000 compounds areoften screened to find a single drug
$300 to >$500 million
>1,000 “hits”
12 “leads”
6 drug candidates
Discovery & Preclinical trials Clinical trials: Phase I, Phase II, Phase III
Application of Cheminformatics
PredictionPrediction
QSAR• MLR• PLS• ANN
3D-QSAR• CoMFA• Catalyst
ClassificationClassification
Unsupervised Learning• Principal Components Analysis• Cluster Analysis
Supervised Learning• k-Nearest Neighbors• SIMCA• Neural Nets (ANN)
ScreeningScreening
• Substructure searching • Similarity comparison
• Pharmacophore matching
8th Iranian workshop of Chemometrics7-9 February 2009
8th Iranian workshop of Chemometrics
Introduction to QSAR and Molecular Descriptors
Model Development and Validation
Distance and Correlation Measures between Sets of Variables
MOLMAP: a Chemometric Strategy Based on the Kohonen Maps
Chance Correlation
Kohonen Maps and Counter-Propagation Artificial Neural Networks
8th Iranian workshop of Chemometrics7-9 February 2009
Is there a future for Chemometrics?Editorial, Chemom. Intell. Lab. Syst., 91 (2008) 99-100
Most of the pioneers of Chemometrics have retired or have passed away
All of the original goals of Chemometrics have been reached
Chemometrics is in danger of being absorbed by *omics
Lack of interest in the physical sciences for the last decade
8th Iranian workshop of Chemometrics7-9 February 2009
What can we do to increase the popularity of Chemometrics?
Explain the past of the Chemometrics and its achievement to newcomers
Reevaluate the Chemometrics curriculum
These could be done in the format of sort introductions, holding workshops and brainstorming sessions
8th Iranian workshop of Chemometrics7-9 February 2009
Herbal Medicine in Iran
• Administration of IASBS
• Colleagues of Chemistry Department of IASBS
• Dr. H. Abdollahi
• Dr. M. Kompany-Zareh
• My students
Acknowledgements
8th Iranian workshop of Chemometrics7-9 February 2009