CAVEAT as a tool for molecular design

ORGN 629

Dale G. Drueckhammer, ddrueckhamme@notes.cc.sunysb.edu1, Yongliang Yang2, Haidong Huang2, Chen Lin2, Qi Chen2, Wei Yang2, Yimin Zhu3, and Dmitri Nesterenko2. (1) Department of Chemistry, Stony Brook University, Stony Brook, NY 11794-3400, (2) Department of Chemistry, State University of New York, Stony Brook, NY 11794-3400, (3) Department of Chemistry, University of Wisconsin, 1101 University Ave, Madison, WI 53706
CAVEAT is a unique computer program that searches a 3-dimensional molecular database for vector relationships among bonds. We have been developing a general method for molecular design based on the use of CAVEAT to identify molecular frameworks that can serve as templates to position functional groups in a specific relative orientation. Applications demonstrated in this lab include the positioning of boronic acid groups for binding and sensing of glucose, ligand groups for metal ion binding, aryl groups for aromatic group binding by pi-stacking, and catalytic groups for enolate formation. New databases have also been developed specifically for the application of CAVEAT in molecular design.
 

Chemical Information and Organic Chemistry: The Road Ahead
8:25 AM-12:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 131, Oral

Division of Organic Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006