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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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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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SimBioSys' products related presentation at
the:
Boston, MA, USA, March 21-25, 2010
COMP 81
Session: Drug Discovery
Monday, March 22, 2010 from 10:00 AM; Oral
Improving molecular docking through eHiTS' tunable scoring function
Presenter: Orr Ravitz, view
abstract view: presentation
The molecular docking paradigm has been hampered by the lack of
a generically well performing scoring function. We present two complementary
family-based approaches for score-tuning that improve docking performance
using experimental data. One technique treats the relative weights of the
eHiTS energy terms as parameters that can be adjusted to improve score-RMSD
correlations. The other technique is employing ligand-based similarity to
rescale the docking score such that better enrichment factors are achieved in
virtual screening. We discuss the algorithmic details of the methods, and
demonstrate the effects of score tuning on a variety of targets, including
CDK2, BACE1 and AChBP, as well as on common benchmarks. We observe an average
improvement of 10% in the top-rank pose RMSD, and a similar improvement for
docking success (top pose under 2 A). An average EF(1%) of 15 is achieved for
the targets in the DUD set.
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