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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
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to be held in Salt Lake City, UT, Mar 22 - 26, 2009
Presentation in CINF 044, SESSION: Library Design, Search Methods and Applications of Fragment-based Drug Design
Tuesday, March 24, 2009 from 10:10 AM to 10:40 AM
Fragment based docking and linking engine of eHiTS
Zsolt Zsoldos
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1, Canada
Abstract:
Theoretically, any docking engine can be used to place small molecule
fragments into the actives sites of receptors and score them. However,
most methods suffer from the under-defined constraints -- small
fragment in a large cavity -- thus perform inadequately. In contrast,
the eHiTS engine [1] has been
designed to work exactly in this scenario: it breaks down larger
ligands into small fragments and docks those independently, then
reconnects the poses. eHiTS provides very accurate (about 0.5A RMSD)
pose prediction for small fragments and capable of linking them up
without significant loss of the accuracy. The method will be presented
with practical examples on how to use eHiTS for fragment based
structure design. Validation results will be presented to demonstrate
the method's accuracy.
[1] Z. Zsoldos, D. Reid, A. Simon, S.B.
Sadjad, A.P. Johnson: eHiTS a new fast, exhaustive flexible ligand
docking system; J.Mol.Graph.Modeling. (26), 1, 2007, 198-212; doi:10.1016/j.jmgm.2006.06.002
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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:
All Presentations or Upcoming Events
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