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           COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                             College of Science
                      (CDS Department CSI 898-Sec 001)
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           Computational Methods for Drug Design and Discovery
                          Jayendra Bhonsle
           Department of Medicinal Chemistry,Walter Reed Army
              Institute of Research, Silver Spring, MD 

Modern drug design and discovery can be broadly categorized as Ligand based
(i.e. study of drug molecules and their role in therapeutics) and receptor or
target based (i.e. study of protein targets with which the drug molecules
interact and their role in therapeutics). The principles and practice of
Ligand based drug design methods such as Quantitative Structure Activity
Relationship (QSAR) and pharmacophore development will be discussed.  3D-QSAR
model development for insect repellents, and pharmacophore development for
bacterial fatty acid biosynthesis enzyme Enoyl Acyl Carrier Protein Reductase
(FabI) inhibitors will be discussed. The principles and practice of Receptor
or Target based methods such as homology modeling, docking and virtual
screening will also be discussed. 
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                          November 13, 4:30 pm
                   Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.cmasc.gmu.edu/seminar/schedule.html
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