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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
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Presentation at the: 232rd ACS National Meeting, San Francisco, USA, Sept. 2006
Introducing Route Designer v1.0
A Peter Johnson1, Zsolt Zsoldos2,Aniko Simon2, Darryl Reid2, James Law2, Yang Liu2, Sing Yoong Khew2, and Howard Y. Ando3
(1) School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
(2) SimBioSys Inc., 135 Queen's Plate Drive, Unit 520, Toronto, ON, M9W 6V1 Canada
(3) Pfizer Global Research & Development, Ann Arbor Laboratories, 2800 Plymouth Road, Ann Arbor, MI 48105
Abstract:
Route Designer is a new retrosynthetic analysis package, which generates complete routes to synthetic targets, starting from readily available starting materials. A key feature of the system is the fully automated generation of retrosynthetic reaction rules by analysis of a reaction database, thus avoiding the need for time consuming manual creation. Route Designer uses these rules to carry out an exhaustive retrosynthetic analysis of a synthetic target. Special heuristics have been developed to mitigate the combinatorial explosion which is inherent in such an exhaustive approach. The system employs a user friendly, web-based front end which sorts the routes according to a merit ranking and also allows the user to view literature examples of the reactions suggested. An overview of the problems (and some solutions) faced in the creation of this system will be presented, together with examples which demonstrate its use.
For more information, see the company's web site: http://www.simbiosys.com/archem/
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Full Presentation
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