Bayesian active learning-aided structure-based virtual screening reveals novel inhibitors of mutant IDH1.

Abstract excerpt

Mutations in Isocitrate dehydrogenase 1 (IDH1) create neoenzymatic activity that drives the oncometabolite 2-hydroxyglutarate, motivating selective small-molecule inhibitors. Here, we present a dual-strategy pipeline that integrates Bayesian neural network (BNN)-aided structure-based virtual screening (SBVS) with an active-learning-guided generative design loop. Beginning from ~ 3.1 million candidate structures,...

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