Development and application of a novel software for asymmetric catalyst design

COMP 178

Christopher R. Corbeil, and Nicolas Moitessier, Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, QC H3A 2K6, Canada
In the field of Drug design today virtual screening is now a complement to HTS and has reduced the amount of time required to produce a viable lead molecule. Virtual screening techniques have been applied to the field of assymetric catalyst design. By modeling the transition state using a SEAM-like method, molecular mechanics and an exhaustive conformational search it will be shown that it is possible to relativly rank the catalysts modeled. This will direct the search for the most optimum catalyst for a desired reaction.

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster

8:00 PM-10:00 PM, Monday, 29 August 2005 Washington DC Convention Center -- Hall A, Sci-Mix

Division of Computers in Chemistry

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005