Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.
Route Designer, version 1.0, is a new retrosynthetic analysis package that generates complete synthetic routes for target molecules starting from readily available starting materials. Rules describing retrosynthetic transformations are automatically generated from reaction databases, which ensure that the rules can be easily updated to reflect the latest reaction literature. These rules are used to carry out an exhaustive retrosynthetic analysis of the target molecule, in which heuristics are used to mitigate the combinatorial explosion. Proposed routes are prioritized by an empirical rating algorithm to present a diverse profile of the most promising solutions. The program runs on a server with a web-based user interface. An overview of the system is presented together with examples that illustrate Route Designer's utility.
Law
James
J
SimBioSys, 135 Queen's Plate Drive Unit 520, Toronto, ON M9W 6V1, Canada.
Zsoldos
Zsolt
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Simon
Aniko
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Reid
Darryl
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Liu
Yang
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Khew
Sing Yoong
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Johnson
A Peter
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Major
Sarah
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Wade
Robert A
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Ando
Howard Y
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