A new, automated retrosynthetic search engine: ARChem
by Antony Williams, ChemConnector on Sep 01, 2008
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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 ...
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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