Ehits: Exhaustive flexible ligand docking with customizable scoring function tailored to protein families


Zsolt Zsoldos, Research and Development, Research and Development, SimBioSys Inc, 135 Queen's Plate Dr, Unit 355, Toronto, ON M9W 6V1, Canada
Experimental proof is provided that sampling of low energy conformers is insufficient to reproduce protein-ligand binding geometries. eHiTS explores the conformational search space exhaustively, producing accurate docking poses at competitive speed. The customizable scoring function of eHiTS combines novel terms with traditional empirical and statistical approaches. Automatic training tools can adjust the scoring system to any set of experimental data. The program recognizes if the input receptor matches one of the protein families from its knowledge base and uses the appropriate scoring scheme that was trained for that specific family. Validation results of eHiTS are presented on a set of 50 PDB structures representing various DHFR-ligand complexes to demonstrate the ability of the program to accurately reproduce known binding poses. Cross docking results and enrichment results from a diverse library of 5000 ligands will also be presented to evaluate the selectivity of the scoring function. More information:

Docking and Scoring
9:00 AM-12:20 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- 109A, Oral

Division of Computers in Chemistry

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