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.
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James
J
Law
Zsolt
Z
Zsoldos
Aniko
A
Simon
Darryl
D
Reid
Yang
Y
Liu
Sing Yoong
SY
Khew
A Peter
AP
Johnson
Sarah
S
Major
Robert A
RA
Wade
Howard Y
HY
Ando