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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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to be held in Anaheim, CA, Mar 27 - 31, 2011
Presentation in CINF
3
SESSION: 50 Years of Computers in Organic Chemistry: Symposium in
Honor of James B. Hendrickson
Sunday, Mar 27, 2011 10:40
AM
Back to the future of synthesis planning: how new
technology and new resources revitalize the vision of computer aided
synthesis design.
James Law, Mahdi Mirzazadeh, Anthony
P. Cook, Orr Ravitz, A. Peter Johnson, Aniko Simon,
SimBioSys Inc., 135 Queen's Plate Dr, Unit
520, Toronto, ON M9W 6V1,
Canada
Abstract:
Sophisticated
systems
like LHASA and SYNGEN were regarded in the late 1980’s as a great
promise to the field of organic synthesis. Their intent, as
Hendrickson stated, was “not to replace art … but to show where
real art lies”. Sparked by the introduction of retrosynthetic
analysis, the newborn field of computer aided synthesis design proved
that chemical perception and synthetic thinking can be formulated in
an algorithmic fashion. However, the vision of routine use of such
tools has not materialized, and research in that area came to a lull
in the early 1990’s. The major obstacle was the difficulty of
generating high quality and up-to-date databases of synthetic
transforms. We show how our retrosynthetic analysis system, ARChem,
capitalizes on the advent of comprehensive reaction databases and the
dramatic progress in computing capabilities to automatically generate
expansive synthetic rule-sets, which paves the way to representation
and application of synthetic strategies.
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Full presentation: PDF, HTML
Back to:
Spring ACS, 2011 presentations:
[1], [2]
Back to the SimBioSys:
All Past Presentations or Upcoming Events
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