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In the Name of God Progress of Chemometrics in Iran Mehdi Jalali-Heravi February 2009 8th Iranian workshop of Chemometrics 7-9 February 2009 First paper of Chemometrics in Iran 8th Iranian workshop of Chemometrics 7-9 February 2009 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 Chemometrics 7-9 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 Chemometrics 7-9 February 2009 Paul Geladi, Sweden Richard G. Brereton, England Roma Tauler, Spain Marcel Maeder, Australia 8th Iranian workshop of Chemometrics 7-9 February 2009 Roberto Todeschini Davide Ballabio 8th Iranian workshop of Chemometrics 7-9 February 2009 8th Iranian workshop of Chemometrics 7-9 February 2009 Participants in Iranian Workshop of Chemometrics 8th Iranian workshop of Chemometrics 7-9 February 2009 Chemometrics in Iran MVC: 33.1 8th Iranian workshop of Chemometrics 7-9 February 2009 Quantitative-Structure Activity Relationship (QSAR) 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 MLR, PLS, PCR KPLS, ANN, GA-ANN, ANFIS CART, SVM, MARS 8th Iranian workshop of Chemometrics 7-9 February 2009 Quantitative Structure-Activity Relationship (QSAR) Models Set of Compounds Activity Data (Y) Molecular Descriptors (Xi) QSAR Y = f(Xi) Prediction Interpretation Types of Molecular Descriptors O Constitutional, Topological * O CH2 CH2 O O CH2 CH2 NH CH CH2 O 2-D structural formula O CH2 OH Geometrical 3-D shape and structure Quantum Chemical Electrostatic Hybrid descriptors 8th Iranian workshop of Chemometrics 7-9 February 2009 O n * 8th Iranian workshop of Chemometrics 7-9 February 2009 QSAR and Drug Design Compounds + biological activity QSAR New compounds with improved biological activity 8th Iranian workshop of Chemometrics 7-9 February 2009 Drug Discovery Process Time and Money 50,000 - 5,000,000 compounds are often screened to find a single drug >1,000 “hits” 12 “leads” 6 drug candidates Discovery & Preclinical trials Clinical trials: Phase I, Phase II, Phase III 12 to 24 years $300 to >$500 million 1 drug Application of Cheminformatics Screening • Substructure searching • Similarity comparison • Pharmacophore matching Classification Prediction Unsupervised Learning • Principal Components Analysis • Cluster Analysis QSAR • MLR • PLS • ANN Supervised Learning • k-Nearest Neighbors • SIMCA • Neural Nets (ANN) 3D-QSAR • CoMFA • Catalyst 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 Chemometrics 7-9 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 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 8th Iranian workshop of Chemometrics 7-9 February 2009 Herbal Medicine in Iran 8th Iranian workshop of Chemometrics 7-9 February 2009 Acknowledgements • Administration of IASBS • Colleagues of Chemistry Department of IASBS • Dr. H. Abdollahi • Dr. M. Kompany-Zareh • My students 8th Iranian workshop of Chemometrics 7-9 February 2009