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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...

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Detalles Bibliográficos
Autores principales: Watson, Ian A., Wang, Jibo, Nicolaou, Christos A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689887/
https://www.ncbi.nlm.nih.gov/pubmed/30604073
http://dx.doi.org/10.1186/s13321-018-0323-6
Descripción
Sumario: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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s13321-018-0323-6) contains supplementary material, which is available to authorized users.