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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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Noordwijkerhout, The Netherlands, June 1 - 5, 2008
Introducing ARChem Route Designer
A. P. Johnson (1), J. Law (2), Zs. Zsoldos (2) , A. Simon (2), D. Reid (2)
(1) School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
(2) SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1, Canada
Abstract:
ARChem Route Designer is a new retrosynthetic analysis package (1) that generates complete synthetic routes for target molecules from readily available starting materials. Rule generation from reaction databases is fully automated to insure that the system can keep abreast with the latest reaction literature and available starting materials. After these rules are used to carry out an exhaustive retrosynthetic analysis of the target molecules, special heuristics are used to mitigate a combinatorial explosion. Proposed routes are then prioritized by a merit ranking algorithm to present to the viewer the most diverse solution profile. Users then have the option to view the details of the overall reaction tree and to scroll through the reaction details. The program runs on a server with a web-based user interface. An overview of some of the challenges, solutions, and examples that illustrate ARChem's utility will be discussed.
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