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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 Boston, MA, Aug 22 - 26, 2010
Presentation in CINF 42
SESSION: The Journal of Chemical Information and Modeling's 50th Anniversary Symposium (08:45 AM - 12:10 PM)
Location: Boston Convention & Exhibition Center
Automated retrosynthetic analysis: An old flame rekindled
Prof Peter Johnson PhD, Anthony P Cook, James Law, Mahdi Mirzazadeh, Dr Aniko Simon PhD. School of Chemistry, University of Leeds, Leeds, United Kingdom; Simbiosys Inc, Toronto, Ontario, Canada
Abstract:
The last century saw truly innovative research aimed at the creation of
systems for computer aided organic synthesis design (CAOSD). However,
such systems have not achieved significant user acceptance, perhaps
because they required manual creation of reaction knowledge bases, a
time consuming task which requires considerable synthetic chemistry
expertise. More recent systems like ARChem1 circumvent this
problem by automated abstraction of transformation rules from very
large databases of specific examples of reactions. ARChem is still a
work in progress and specific problems which are being addressed
include:
- dentification of precise structural characteristics of each reaction, often requiring knowledge of reaction mechanism;
- treatment of interfering functional groups;
- minimising the combinatorial explosion inherent in automated multistep retrosynthesis;
- treatment of the results of extensive recent research into enantioselective and stereoselective reactions.
1 Law et al J. Chem. Inf. Model., 2009, 49 (3), pp 593-602
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Full Presentation
Back to:
Fall ACS, 2010 presentations:
[1], [2], [3], [4], [5]
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