In collaboration with the Gervay-Hague and Kurth groups at UC Davis, we are applying several computational methods to facilitate the design of enzyme inhibitors. One technique we employ frequently is automated docking of potential inhibitor structures into enzyme active sites. We are experimenting with different docking algorithms as well as different approaches for applying these methods to high-throughput screening of libraries of potential inhibitors. In addition, we are using quantum chemical methods to rationalize and predict stereoselectivities for reactions used to synthesize potentially active compounds.
Jacquelyn Gervay-Hague, Dean J. Tantillo and D. Christopher Meadows: "Computational Studies and Biological Evaluation of Geminal Disulfones as HIV-1 Integrase Inhibitors." Lecture presented by Jacquelyn Gervay-Hague at the 230th ACS National Meeting, Washington, DC, August 28-September 1, 2005.
