8 th Iranian workshop of Chemometrics 7-9 February 2009 Progress of Chemometrics in Iran Mehdi Jalali-Heravi February 2009 In the Name of God

8 th Iranian workshop of Chemometrics 7-9 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 8 th Iranian workshop of Chemometrics 7-9 February 2009

8 th Iranian workshop of Chemometrics 7-9 February 2009 Iranian workshops of Chemometrics 1 st (2001) 2 nd (2002) : PCA, PLS, ITTFA, MCR 3 rd (2003): PCA, QSAR, Net Analytical signal 4 th (2004) : Three-way analysis, EFA, Factor selection methods 5 th (2006): Rank annihilation based methods (RAFA, GRAM), QSAR 6 th (2007): Model-based analysis 7 th (2008): Model-free analysis 8 th (2009): QSAR

8 th Iranian workshop of Chemometrics 7-9 February 2009 Paul Geladi, Sweden Richard G. Brereton, England Marcel Maeder, Australia Roma Tauler, Spain

8 th Iranian workshop of Chemometrics 7-9 February 2009 Roberto Todeschini Davide Ballabio

8 th Iranian workshop of Chemometrics 7-9 February 2009

8 th Iranian workshop of Chemometrics 7-9 February 2009 Participants in Iranian Workshop of Chemometrics

8 th Iranian workshop of Chemometrics 7-9 February 2009 Chemometrics in Iran MVC: 33.1

8 th Iranian workshop of Chemometrics 7-9 February 2009 Quantitative-Structure Activity Relationship (QSAR) MLR, PLS, PCR KPLS, ANN, GA-ANN, ANFIS CART, 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 (X i )  QSAR Y = f(X i ) InterpretationPrediction

Types of Molecular Descriptors Constitutional, Topological 2-D structural formula Electrostatic Geometrical 3-D shape and structure Quantum Chemical Hybrid descriptors 8 th Iranian workshop of Chemometrics 7-9 February 2009

8 th Iranian workshop of Chemometrics 7-9 February 2009

QSAR and Drug Design New compounds with improved biological activity Compounds + biological activity QSAR 8 th Iranian workshop of Chemometrics 7-9 February 2009

Drug Discovery Process Time and Money 12 to 24 years 1 drug 50, ,000,000 compounds are often 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 Prediction QSAR MLR PLS ANN 3D-QSAR CoMFA Catalyst Classification Unsupervised Learning Principal Components Analysis Cluster Analysis Supervised Learning k-Nearest Neighbors SIMCA Neural Nets (ANN) Screening Substructure searching Similarity comparison Pharmacophore matching

8 th Iranian workshop of Chemometrics 7-9 February th 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

8 th Iranian workshop of Chemometrics 7-9 February 2009 Is there a future for Chemometrics? Editorial, Chemom. Intell. Lab. Syst., 91 (2008)  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

8 th Iranian workshop of Chemometrics 7-9 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

8 th Iranian workshop of Chemometrics 7-9 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 8 th Iranian workshop of Chemometrics 7-9 February 2009