Automatic retrosynthetic route planning using template-free models.

ABSTRACT: Retrosynthetic route planning can be considered a rule-based reasoning procedure. The possibilities for each transformation are generated based on collected reaction rules, and then potential reaction routes are recommended by various optimization algorithms. Although there has been much progress in computer-assisted retrosynthetic route planning and reaction prediction, fully data-driven automatic retrosynthetic route planning remains challenging. Here we present a template-free approach that is independent of reaction templates, rules, or atom mapping, to implement automatic retrosynthetic route planning. We treated each reaction prediction task as a data-driven sequence-to-sequence problem using the multi-head attention-based Transformer architecture, which has demonstrated power in mac

SUBMITTER: Lin K 

PROVIDER: S-EPMC8152431 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature