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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 CINF 063, Adaptive Scoring Functions
Wednesday, March 25, 2009 from 10:00 AM to 10:35 AM
eHiTS scoring function
Zsolt Zsoldos, Danni Harris
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1, Canada
Abstract:
The eHiTS [1] scoring function
departs from traditional atom-based scoring, uses a novel concept of
scoring interactions based on Interacting Surface Points (ISP).
Statistically derived empirical function is constructed using
4-parameter geometric description of the relationship between ISP
pairs. The energy associated with ISP pairs is deduced from statistics
using the Boltzmann distribution function. Temperature factors were
considered to account for variable uncertainty of the atom positions in
PDB X-ray structures. Additional scoring terms: desolvation energy,
ligand conformational strain, entropy loss upon binding, pose depth
within the binding pocket and reproduction of key interaction patterns.
Receptor cavities are automatically clustered based on shape and
surface similarity and specific weight sets are adapted for each
cluster.Results are demonstrated on the Acetylcholine Binding Protein (AChBP) with key cation-Pi interactions [2]. eHiTS produces the correct pose with the best score and gives good correlation with experimental binding affinities.
[1] doi:10.1016/j.jmgm.2006.06.002
[2] doi:10.1038/sj.emboj.7600828
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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:
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