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A retrosynthetic analysis algorithm implementation.

ABSTRACT: 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.

SUBMITTER: Watson IA

PROVIDER: S-EPMC6689887 | biostudies-other | 2019 Jan

REPOSITORIES: biostudies-other

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A retrosynthetic analysis algorithm implementation.

Watson Ian A IA Wang Jibo J Nicolaou Christos A CA

Journal of cheminformatics 20190103 1

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 ...[more]

PMID: 30604073

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