Article

MetaReact: A Reaction-Aware Transformer for End-to-End Prediction of Drug Metabolism

2026-03-18

Abstract excerpt

Accurate prediction of drug metabolites and enzyme selectivity is essential for rational drug design and safety assessment. However, existing computational approaches are often limited to specific enzyme families or reaction types, lacking the capacity to model enzyme-subtype specificity and prioritize major metabolites. Here, we present MetaReact, an end-to-end generalizable Transformer-based model that unifies t...

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Literature Corpus work: 84a06f49-ae02-5b6c-89fe-b18c248cc62e
DOI: 10.64898/2026.03.14.711529

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