SynRoute: A Retrosynthetic Planning Software.

ABSTRACT: Computer-assisted synthetic planning has seen major advancements that stem from the availability of large reaction databases and artificial intelligence methodologies. SynRoute is a new retrosynthetic planning software tool that uses a relatively small number of general reaction templates, currently 263, along with a literature-based reaction database to find short, practical synthetic routes for target compounds. For each reaction template, a machine learning classifier is trained using data from the Pistachio reaction database to predict whether new computer-generated reactions based on the template are likely to work experimentally in the laboratory. This reaction generation methodology is used together with a vectorized Dijkstra-like search of top-scoring routes organized by synthetic

SUBMITTER: Latendresse M 

PROVIDER: S-EPMC10498441 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature