1 / 21

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.

adelaide
Télécharger la présentation

8 th Iranian workshop of Chemometrics 7-9 February 2009

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related