A retrosynthetic analysis algorithm implementation

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.

• Publication year

  2019

• Venue

  Journal of Cheminformatics

• Publication date

  2019-01-03

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1186/s13321-018-0323-6PMID 30604073PMCID 6689887
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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