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[Blog]
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[News]
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IBM's Systems & Technology Group releases a white paper with
eHiTS & Cell
Oct 2008 Virtual Screening by Flexible Docking on a PlayStation 3
Apr, 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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Philadelphia, PA, USA Aug 17-21, 2008
A new, automated retrosynthetic search engine:
ARChem
A. P. Johnson (1), J. Law (2), Zs.
Zsoldos (2) , A. Simon (2), A. Williams (3)
(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
(3) ChemZoo Inc, 904 Tamaras Circle, Wake Forest, NC 27587Fall
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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