SAR-directed docking

COMP 22

Geoffrey Skillman1, Stanislaw Wlodek2, Matthew Stahl1, and Anthony Nicholls1. (1) OpenEye Scientific Software Inc, Suite 1107, 3600 Cerrillos Road, Santa Fe, NM 87507, (2) OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, NM 87507
Virtual high throughput screening, and lead optimization are very different problems. General docking tools can aid in both cases, but lead compounds or series are often accompanied by structure-activity information. Using structure-activity relationships (SAR) to direct ligand-protein docking can lead to higher quality binding-mode hypotheses. We will describe pose generation and evaluation algorithms that utilize SAR to guide their behavior. These methods will be evaluated across a variety of ligand-protein systems in the context of a lead-optimization docking tool with an MMFF-PB/SA binding potential.

 

Docking and Scoring
1:30 PM-5:20 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004