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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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eHiTS
®
: Electronic High Throughput Screening
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Method |
SimBioSys, Inc. is introducing a new docking algorithm
to perform a truly exhaustive, systematic, flexible docking pose search.
This patent pending algorithm can enumerate all feasible docking poses
that are sufficiently different from each other and match both
steric and chemical feature complementarity constraints.
The main logic of the algorithm is outlined below. Technical details
will be published once the patent is obtained.
- The 3D structure of the ligand is divided into
rigid fragments and flexible chains
- The rigid fragments are docked independently into the receptor site
- Rigid fragment poses are stored in DockTable, an SQL database that
increases the speed of docking large databases of ligands by the re-use
of poses of common molecular fragments (e.g. functional groups)
that occur in many ligands
- A novel graph matching algorithm (superior to hyper graph clique detection)
rapidly enumerates all compatible fragment pose combinations
- Flexible chains are fitted between the rigid fragment poses to satisfy
steric criteria imposed by the fragments and the receptor site
- Local minimization is performed using a modified Powell's method on the
reconstructed structures to obtain the final poses
An empirical scoring function is used several times during the
algorithm (evaluation of rigid poses, selection of best graph matching
solutions, flexible chain fitting, final local optimisation).
To read more about our scoring function please see the Scoring section.
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[eHiTS Links] |
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