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[Blog]
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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
see >> more
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Presentation at the:
in the Division of Computers in Chemistry.
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| Zsolt Zsoldos ,
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228th
ACS National Meeting, Philadelphia,
PA,
August 22-26, 2004
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Program Selection:
Division of Computers in Chemistry |
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eHiTS: Exhaustive
flexible ligand docking with customizable scoring function tailored to
protein families
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: http://www.simbiosys.com/
View presentation
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