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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Vydáno v:Journal of cheminformatics Ročník 11; číslo 1; s. 1 - 12
Hlavní autoři: Watson, Ian A., Wang, Jibo, Nicolaou, Christos A.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Cham Springer International Publishing 03.01.2019
BioMed Central Ltd
Springer Nature B.V
BMC
Témata:
Algorithms
Analysis
Chemical synthesis
Chemistry
Chemistry and Materials Science
Computational Biology/Bioinformatics
Computer applications
Computer Applications in Chemistry
Documentation and Information in Chemistry
Organic chemistry
Organic compound synthesis
Reaction informatics
Retrosynthetic analysis
Software
Synthetic route design
Theoretical and Computational Chemistry
Retrosynthetic analysis
Synthetic route design
Chemical synthesis
Reaction informatics
ISSN:1758-2946, 1758-2946
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Popis
Shrnutí: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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ISSN:1758-2946
1758-2946
DOI:10.1186/s13321-018-0323-6