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243rd ACS
Mar 25-29, 2012
San Diego, CA
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Presentation at the:  Spring 2011 ACS National Meeting & Exposition


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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