COMP 402 |
| The asymmetric catalyst discovery process as practiced now often relies on stepwise optimization and/or library screening. This process is time consuming, expensive, and often serendipitous. In the recent years, the advent of computational chemistry has introduced different paradigms in the thought process of organic chemists. A priori assessment of chemistry using computational methods rather than post-facto rationalization of experimental results will in fact have an extraordinary effect on catalyst discovery. We have developed ACE (Asymmetric Catalyst Evaluation), a program that predicts the stereoselectivity of asymmetric reactions. We will present its development and its application to asymmetric reactions. |
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Drug Discovery
1:00 PM-3:55 PM, Wednesday, August 22, 2007 BCEC -- 161, Oral
Division of Computers in Chemistry |