A retrosynthetic analysis algorithm implementation.

J Cheminform 2019 Jan 3;11(1). Epub 2019 Jan 3.

Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, IN, 46285, USA.

The need for synthetic route design arises frequently in discovery-oriented chemistry organizations. While traditionally finding solutions to this problem has been the domain of human experts, several computational approaches, aided by the algorithmic advances and the availability of large reaction collections, have recently been reported. Herein we present our own implementation of a retrosynthetic analysis method and demonstrate its capabilities in an attempt to identify synthetic routes for a collection of approved drugs. Our results indicate that the method, leveraging on reaction transformation rules learned from a large patent reaction dataset, can identify multiple theoretically feasible synthetic routes and, thus, support research chemist everyday efforts.

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Source
https://jcheminf.springeropen.com/articles/10.1186/s13321-01
Publisher Site
http://dx.doi.org/10.1186/s13321-018-0323-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689887PMC
January 2019
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