Scoring functions: What works and what doesn't


Mark McGann, Principal Developer, Docking Software, Principal Developer, Docking Software, OpenEye Scientific Software, 222 3rd Street Suite 3211, Cambridge, MA 02142
Scoring is the limiting factor in well designed scoring programs. Several several scoring functions are evaluated using the FRED docking program. Functions are evaluated again two criterion. First, their ability to pick out a correctly docked structure from many alternate poses. Second, their ability to select ligands with high binding affinity from a set of decoys. Functions examined include Zap Bind (a PBSA based scoring function), Chemgauss (a smooth chemically aware gaussian based scoring function) and the well know Chemscore and PLP scoring functions. Several other functions will likely be added by the time of this presentations.

Docking and Scoring
9:00 AM-12:20 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