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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
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8 th Iranian workshop of Chemometrics 7-9 February 2009 First paper of Chemometrics in Iran
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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
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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
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8 th Iranian workshop of Chemometrics 7-9 February 2009 Paul Geladi, Sweden Richard G. Brereton, England Marcel Maeder, Australia Roma Tauler, Spain
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8 th Iranian workshop of Chemometrics 7-9 February 2009 Roberto Todeschini Davide Ballabio
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8 th Iranian workshop of Chemometrics 7-9 February 2009
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8 th Iranian workshop of Chemometrics 7-9 February 2009 Participants in Iranian Workshop of Chemometrics
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8 th Iranian workshop of Chemometrics 7-9 February 2009 Chemometrics in Iran MVC: 33.1
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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
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Quantitative Structure-Activity Relationship (QSAR) Models Set of Compounds Activity Data (Y) Molecular Descriptors (X i ) QSAR Y = f(X i ) InterpretationPrediction
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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
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8 th Iranian workshop of Chemometrics 7-9 February 2009
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QSAR and Drug Design New compounds with improved biological activity Compounds + biological activity QSAR 8 th Iranian workshop of Chemometrics 7-9 February 2009
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Drug Discovery Process Time and Money 12 to 24 years 1 drug 50,000 - 5,000,000 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
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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
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8 th Iranian workshop of Chemometrics 7-9 February 2009 8 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
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8 th 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
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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
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8 th Iranian workshop of Chemometrics 7-9 February 2009 Herbal Medicine in Iran
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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
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