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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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eHiTS_Score: a new
statistically derived empirical scoring function
Darryl Reid1, Zsolt Zsoldos1,
Aniko Simon1, A. Peter Johnson2
(1) SimBioSys Inc., 135 Queen's Plate
Drive, Unit 355, Toronto, ON, M9W 6V1 Canada
(2) Institute for Computer
Applications in Molecular Sciences (ICAMS),
School of Chemistry,
University of
Leeds, Leeds, UK LS2 9JT
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 analysis of the effect of family training
will also be presented.
For
more information, see the company's web site: http://www.simbiosys.com/
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Full Presentation
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