Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics.

ABSTRACT: Both the automated generation of reaction networks and the automated prediction of synthetic trees require, in one way or another, the definition of possible transformations a molecule can undergo. One way of doing this is by using reaction templates. In view of the expanding amount of known reactions, it has become more and more difficult to envision all possible transformations that could occur in a studied system. Nonetheless, most reaction network generation tools rely on user-defined reaction templates. Not only does this limit the amount of chemistry that can be accounted for in the reaction networks, it also confines the wide-spread use of the tools by a broad public. In retrosynthetic analysis, the quality of the analysis depends on what percentage of the known chemistry is account

SUBMITTER: Plehiers PP 

PROVIDER: S-EPMC5845084 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature