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[Blog]
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[News]
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IBM's Systems & Technology Group releases a white paper with
eHiTS & Cell
Oct 2008 Virtual Screening by Flexible Docking on a PlayStation 3
Apr, 2008
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
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to be held in Salt Lake City, UT, Mar 22 - 26, 2009
Presentation in CINF 033
Computational tools for fragment based drug design
A. Peter Johnson(1), Zsolt Zsoldos (2), Aniko Valko (3), Vilmos Valko (3)
(1) School of Chemistry, University of Leeds, Leeds LS2 9JT, UK
(2) SimBioSys Inc, Toronto, ON M9W 6V1, Canada
(3) Keymodule Ltd, Leeds, UK
Abstract:
Although originally developed for complete de novo ligand design, the
SPROUT software suite provides a set of tools ideally suited to the
design of ligands incorporating one or more small fragments known
through experimental methods (such as x-ray crystallography or nmr) to
bind to specific regions of a target protein. In the case of a single
fragment with known binding pose, SPROUT LeadOpt is able to apply a
reaction knowledgebase and a set of available starting materials to
carry out virtual reactions on the fragment to generate hypothetical
ligands which are both readily synthesisable and also predicted to bind
strongly to the target. Where two or more fragments bind in different
regions, SPROUT is able to link them together, redocking to maintain
the original poses, although also allowing some movement limited by
user selected tolerances.
The technology used will be discussed together with examples illustrating its application.
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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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