Automatic mapping of atoms across both simple and complex chemical reactions.

ABSTRACT: Mapping atoms across chemical reactions is important for substructure searches, automatic extraction of reaction rules, identification of metabolic pathways, and more. Unfortunately, the existing mapping algorithms can deal adequately only with relatively simple reactions but not those in which expert chemists would benefit from computer's help. Here we report how a combination of algorithmics and expert chemical knowledge significantly improves the performance of atom mapping, allowing the machine to deal with even the most mechanistically complex chemical and biochemical transformations. The key feature of our approach is the use of few but judiciously chosen reaction templates that are used to generate plausible "intermediate" atom assignments which then guide a graph-theoretical algori

SUBMITTER: Jaworski W 

PROVIDER: S-EPMC6441094 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature