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[News]
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IBM's Systems & Technology Group releases a white paper with
eHiTS & Cell
Oct 2008 Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
Sept 2010
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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eHiTS: Novel algorithm for fast, exhaustive flexible
ligand docking and scoring
Authors: Zsolt Zsoldos1, A. Peter Johnson2,
Aniko Simon1, Irina Szabo1, and Zsolt Szabo1
(1) SimBioSys Inc, 135 Queen's Plate Dr, Unit
355,
Toronto, ON M9W 6V1, Canada, Fax: 416-741-5083,
zsolt@simbiosys.com,
(2) ICAMS, School of Chemistry, University of
Leeds, UK
Abstract:
The flexible ligand docking problem is often divided
into two subproblems: pose/conformation search and scoring function.
For virtual screening the search algorithm must be fast; must provide a
manageable number of candidates; and be able to find the optimal
pose/conformation of the complex. Algorithms employing stochastic
elements or crude rotomer samplings fail to satisfy the last criterion.
The eHiTS (electronic High Throughput Screening) software offers new approaches
to both subproblems. The search algorithm is based on exhaustive graph
matching that rapidly enumerates all possible mappings of interacting
atoms between receptor and ligand. Then dihedral angles of rotatable
bonds are computed deterministically as required by the positioning
of the interacting atoms. Consequently, the algorithm can find the
optimal conformation even if unusual rotomers are required. The scoring
function contains novel treatment of weak hydrogen bonds, aromatic pi-stacking
and penalties for conflicting interactions. Validation results on
over 300 complexes will be presented.
Full Presentation
Contact us for a demo version of eHiTS. |
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