COMP 29 |
| N. C. Cohen1, Peter Gund2, E. Cohen1, J. van Gelder1, D. Shiftan1, R. Sertchook1, F. Fischel1, O. Fischel1, and A. Halamish1. (1) Synergix Ltd, Technology Park, Building #1, Jerusalem, 91487, Israel, (2) Gund Discovery Services, 84 Roper Road, Princeton, NJ 08540 |
| Current emphasis on structure-based design and other computational methods have encouraged medicinal chemists to learn the traditionally “expert” techniques of molecular modeling. Molecular ConceptorTM is the first multimedia courseware for teaching 3D drug design principles. After covering basic information about drug discovery and molecular modeling methods, this entertaining yet rigorous CD-ROM explains how molecular geometry and computed properties are used to design lead compounds. It reviews strategies to mimic small molecules, design receptor inhibitors, and derive peptidomimetics – and presents general guidelines for successful application of these techniques. Concrete contributions to discovery of lead compounds, including some current drugs, are presented and discussed. Concepts are illustrated with manipulatable views of molecules, pharmacophores, and protein-ligand complexes. The courseware serves to educate medicinal chemists in these important techniques, and may serve as a useful refresher course for professional modelers. It is also useful in educating students and professors who wish in-depth knowledge of these methods. |
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Teaching
Medicinal Chemistry and Drug Discovery to Undergraduate Chemistry
Majors 8:30 AM-11:15 AM, Sunday, March 23, 2003 Convention Center -- Room 274, Oral Division of
Computers in Chemistry |