RetroRules 2026: an expanded database combining biochemical and organic reaction templates for pathway discovery.

ABSTRACT: RetroRules (https://retrorules.org) is an open resource of reaction templates, which are generic reaction representations that describe the atomic transformations underlying biochemical reactions. These templates are key to supporting metabolic pathway discovery, reaction prediction, and enzyme engineering. The 2026 release updates biochemical sources (MetaNetX, Rhea) and newly integrates organic chemistry reactions (USPTO), extending the scope of the database beyond enzymatic systems. The template encoding has been simplified by using implicit hydrogens and minimal atomic descriptors, resulting in faster and more compact representations. Radius range now spans 0-10, allowing finer control of reaction specificity. In addition, mass-imbalanced reactions are included, expanding the coverage

SUBMITTER: Duigou T 

PROVIDER: S-EPMC12807659 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature