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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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March 26-30, 2006, Atlanta, GA, USA; CINF 29
DeNovo design tools for the generation of
synthetically accessible ligands
A. Peter Johnson, Krisztina
Boda, Shane Weaver, Aniko Valko, and Vilmos Valko
School of Chemistry, University of Leeds,
Leeds, LS2 9JT, United Kingdom
Abstract:
An efficient de novo design system can generate
large numbers of hypothetical structures which have been tailored to
bind to a specific receptor. An advantage of the de novo process is
that many of these structures will have novel structural motifs.
However, a possible disadvantage is that some of the structures might
be relatively diffficult to synthesise. A number of different solutions
to the synthetic accessibility problem have been developed for use with
the SPROUT system for de novo design: a) CAESA - a separate system for
assessment of synthetic feasibility b) SynSPROUT - a de novo system
which incorporates synthetic feasibility into the de novo construction
process c) Complexity analysis which matches the designed structures
against substitution patterns of known drug like molecules d) SPROUT
LeadOpt which optimises structures to improve binding affinity by
application of known chemistry using available starting materials. The
relative merits of these different approaches will be discussed.
For
more information on the SPROUT product line, see the distributor's company web site: http://www.simbiosys.com/
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Full Presentation
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