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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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to be held in Anaheim, CA, Mar 27 - 31, 2011
Presentation in COMP 59
SESSION: Docking and Scoring: A Review of Docking Programs
Monday, Mar 28, 2011 10:20 AM
Recent developments in the eHiTS ligand docking and scoring software
Zsolt Zsoldos, Orr Ravitz
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1,
Canada
Abstract:
The eHiTS software provides a highly accurate exhaustive flexible ligand docking engine with an adaptive, statistics based empirical scoring function. Recent developments described in this presentation include the derivation of the new scoring scheme, the fully automated tuning mechanism, automated protonation state optimization on the fly, functional group knowledge base, automated constraint rule extraction from a set of PDB complexes and a new local minimization engine.
The pose accuracy of the software is evaluated on the Astex diverse benchmark data set of 85 PDB complexes. The virtual screening performance of eHiTS is
demonstrated on the DUD data set release 2 and the Wombat data.
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Full Presentation
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Spring ACS, 2011 presentations:
[1], [2]
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