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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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to be held in Salt Lake City, UT, Mar 22 - 26, 2009
Presentation in COMP 208, SESSION: Drug Discovery,
Thursday, March 26, 2009 from 8:30 AM to 9:00 AM
eHiTS: Docking and scoring ligand/target interactions to give good score-rmsd and ic50 correlations in in silico high throughput
screening
Danni Harris, Zsolt Zsoldos
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1, Canada
Abstract:
Adequate treatment of complex interactions, such as pi-cation,
non-conventional hydrogen bonding, pi-stacking in ligand
-protein/receptor recognition can be crucial to accurate pose
prediction in in silico virtual screening of compounds for diverse
endpoints such as drug-discovery, predictive metabolism, and toxicity
prediction. The ability of this docking/scoring approach to provide
good score-based low RMSD discrimination of (correct)
biochemically/pharmacologically relevant poses and IC50 correlations is
shown with illustrations from several systems: nicotinic acetylcholine
receptors and their surrogate binding proteins, kinases, and cytochrome
P450s. The use of customized family training to improved pose
prediction accuracy and lnKd/ln(IC50) correlations for specific user
problems will be discussed as an method to improve discrimination of
ligand-target recognition. A critical analysis is presented examining
the merits of docking scoring functions as compared to quantum
mechanical (QM) and molecular mechanics Poisson-Boltzmann free energy
scoring of pharmacologically relevant poses.
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Full Presentation
Back to the other SimBioSys related
Spring ACS, 2009 presentations: [1], [2], [3], [4], [5], [6]. [7] Back to the SimBioSys:
All Presentations or Upcoming Events
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