TAE Augmented scoring functions: Two approaches, atom and surface based

COMP 42

M. Dominic Ryan, dominic.ryan@comcast.net1, Theresa Hepburn2, N. Sukumar, nagams@rpi.edu3, Sourav Das, souravdas_iitb@yahoo.com2, and Curt M. Breneman, brenec@rpi.edu2. (1) DRI, 544 Newtown Road, Littleton, MA 01460, (2) Department of Chemistry / RECCR Center, Rensselaer Polytechnic Institute, 110-8th Street, Center for Biotechnology and Interdisciplinary Studies, Troy, NY 12180, (3) Department of Chemistry and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute / RECCR Center, 110 8th St., Troy, NY 12180-3590
Transferable Atom Equivalents have been used to supply properties derived from electron density data. These properties are not available to mechanics or empirical functions. Two approaches have been the subject of ongoing work, atom-based, and surface projection based. Each brings advantages to protein ligand scoring and both will be compared and updated results presented.
 

Drug Discovery
1:00 PM-5:05 PM, Sunday, August 19, 2007 BCEC -- 161, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007