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[Blog]
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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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Catching your next
scaffold: LASSO - a ligand based scaffold hopping tool.
Darryl
Reid, Zsolt
Zsoldos and Aniko Simon
SimBioSys, Inc., 135 Queen's Plate Dr., Unit 520, Toronto, ON, M9W 6V1,
Canada
Abstract:
Finding new and interesting scaffolds through
virtual screening is the goal of many computational chemistry projects.
LASSO is a novel molecular descriptor and ligand-based screening
method which is conformation independent and capable of scaffold
hopping. The method is based on the Interacting Surface Point Type
(ISPT) defined in eHiTS Scoring function. It is independent of the
underlying scaffold. Similarity is measured based on the surface
properties of potential ligands, disregarding the 2D topology and the
conformation of
the ligands. This "fuzzyness" makes the descriptor suitable for
scaffold hopping applications. LASSO has been evaluated on a
newly released diverse ligand data set, spanning 13 targets of
pharmaceutical interest. This data set removes many of the
topologically similar molecules, thus making it specifically
challenging for typical 2D similarity metrics. Results will show
that LASSO performs very well on this set and the performance is
virtually independent of 2D similarity of the test sets used.
For
more information see the product web pages: http://www.simbiosys.com/ehits_lasso/
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