Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices.

ABSTRACT: The challenge of devising pathways for organic synthesis remains a central issue in the field of medicinal chemistry. Over the span of six decades, computer-aided synthesis planning has given rise to a plethora of potent tools for formulating synthetic routes. Nevertheless, a significant expert task still looms: determining the appropriate solvent, catalyst, and reagents when provided with a set of reactants to achieve and optimize the desired product for a specific step in the synthesis process. Typically, chemists identify key functional groups and rings that exert crucial influences at the reaction center, classify reactions into categories, and may assign them names. This research introduces Rxn-INSIGHT, an open-source algorithm based on the bond-electron matrix approach, with the purp

SUBMITTER: Dobbelaere MR 

PROVIDER: S-EPMC10980627 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature