8th Iranian workshop of Chemometrics

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

8th Iranian workshop of Chemometrics 7-9 February
2009
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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
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Paul Geladi, Sweden
Richard G. Brereton, England
Roma Tauler, Spain
Marcel Maeder, Australia
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Roberto Todeschini
Davide Ballabio
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8th Iranian workshop of Chemometrics 7-9 February
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Participants in Iranian Workshop of Chemometrics
8th Iranian workshop of Chemometrics 7-9 February
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Chemometrics in Iran
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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
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Quantitative Structure-Activity Relationship
(QSAR) Models
Set of Compounds

Molecular Descriptors (Xi)
?
Activity Data (Y)
QSAR Y f(Xi)
Interpretation
Prediction
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Types of Molecular Descriptors
Constitutional, Topological 2-D structural
formula
Geometrical 3-D shape and structure

• Quantum Chemical

Electrostatic
Hybrid descriptors
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QSAR and Drug Design
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Drug Discovery ProcessTime and Money
50,000 - 5,000,000 compounds are often screened
to find a single drug
gt1,000 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 gt500 million
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Application of Cheminformatics
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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

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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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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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Herbal Medicine in Iran
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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