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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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Toronto, Canada Jul 18-19, 2008
High-Throughput Crystal Structure Prediction of Drug-Like Molecules
Zsolt Zsoldos (1), Bashir S. Sadjad (1,2)
(1) SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W
6V1, Canada
(2) University
of Waterloo, Waterloo, Canada
Abstract:
We are developing a method to predict crystal structures of drug-like
molecules. This helps inclusion of physical/material
properties in the the lead optimization process. The initial
results for rigid molecules show that our method is capable of
producing crystal structures very close to the observed
experimental ones, preserving key interactions.
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