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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
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Presentation at the: 232rd ACS National Meeting, San Francisco, USA, Sept. 2006
eHiTS_Score: A new statistically derived empirical scoring function
Zsolt Zsoldos1, Darryl Reid1, Aniko Simon1, Bashir S. Sadjad1 and A Peter Johnson2
(1) SimBioSys Inc., 135 Queen's Plate Drive, Unit 520, Toronto, ON, M9W 6V1 Canada
(2) School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
Abstract:
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 the company's web site: http://www.simbiosys.com/ehits/ehits_score.html
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