eHiTS_Score: A new statistically derived empirical scoring function

CINF 52

Zsolt Zsoldos1, Darryl Reid1, Aniko Simon1, Bashir S. Sadjad1, and A Peter Johnson, a.p.johnson@chemistry.leeds.ac.uk2. (1) SimBioSys Inc, 135 Queen's Plate Dr, Suite 520, Toronto, ON M9W 6V1, Canada, (2) School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
eHiTS_Score is the new scoring function in the latest release of the eHiTS docking program. eHiTS_Score takes advantage of the temperature factors in PDB files during the statistics collection phase of the scoring function generation to better capture the interaction geometries between ligands and receptors. The data collected is then fitted to create an "empirical"function to represents the statistical interaction data. The weights of each interaction term are derived by training using experimentally derived binding affinity information to generate the full eHiTS_Score scoring function. This novel scoring function has the additional benefit of family training based on automatic clustering of input receptor structures. Analysis of the results from eHiTS_Score on a very large and diverse test set of 1091 PDB structures showed very good correlation to known binding affinities. Additional results from a complimentary ligand-based screening tool will also be presented.

for more information see: http://www.simbiosys.ca/ehits/index.html

 

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Chemical Information

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