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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 ToxCast^TM project will use SimBioSys' eHiTS as docking engine
Nov, 2007

[Events]

240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
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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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