Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing.

ABSTRACT: Chemical reactions are regarded as transformations of chemical structures, and the question of which atoms in the reactants correspond to which atoms in the products has attracted chemists for a long time. Atom-to-atom mapping (AAM) is a procedure that establishes such correspondence(s) between the atoms of reactants and products in a chemical reaction. Currently, automatic AAM tools play a pivotal role in various chemoinformatics tasks. However, achieving accurate automatic AAM for complex or unknown reactions within a reasonable computation time remains a significant challenge due to the combinatorial nature of the problem and the difficulty in applying appropriate reaction rules. In this study, we propose a rule-free AAM algorithm, which enumerates all atom-to-atom correspondences that

SUBMITTER: Ali M 

PROVIDER: S-EPMC11863377 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature