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8 th Iranian workshop of Chemometrics 7-9 February 2009

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

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8 th Iranian workshop of Chemometrics 7-9 February 2009

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

  2. First paper of Chemometrics in Iran 8th Iranian workshop of Chemometrics 7-9 February 2009

  3. 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

  4. 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

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

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

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

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

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

  10. 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 Linear Models Nonlinear Models KPLS, ANN, GA-ANN, ANFIS CART, SVM, MARS MLR, PLS, PCR 8th Iranian workshop of Chemometrics 7-9 February 2009

  11. Quantitative Structure-Activity Relationship (QSAR) Models Set of Compounds  Molecular Descriptors (Xi) Activity Data (Y) QSAR Y = f(Xi) Prediction Interpretation

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

  13. 8th Iranian workshop of Chemometrics 7-9 February 2009

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

  15. Drug Discovery ProcessTime and Money 50,000 - 5,000,000 compounds are often screened to find a single drug >1,000 “hits” 12 “leads” 1 drug 6 drug candidates Discovery & Preclinical trials Clinical trials: Phase I, Phase II, Phase III 12 to 24 years $300 to >$500 million

  16. Classification Prediction Screening • Unsupervised Learning • Principal Components • Analysis • Cluster Analysis • Supervised Learning • k-Nearest Neighbors • SIMCA • Neural Nets (ANN) • QSAR • MLR • PLS • ANN • 3D-QSAR • CoMFA • Catalyst • Substructure • searching • Similarity • comparison • Pharmacophore • matching Application of Cheminformatics

  17. 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

  18. 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

  19. 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

  20. Herbal Medicine in Iran 8th Iranian workshop of Chemometrics 7-9 February 2009

  21. 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

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