Article

A Drug–Target Specificity Foundation Model for Off-target Prediction, Repurposing, and Generative Design

2026-06-08

Abstract excerpt

Molecular recognition - which small molecule binds which protein, and with what selectivity - governs the efficacy, safety, and discovery of every therapeutic, yet binding specificity is still determined by experimental screening or by computational methods that first predict three-dimensional structure. Transformer softmax attention is mathematically isomorphic to the Boltzmann distribution governing molecular bi...

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Literature Corpus work: 28b7d2d1-9daf-5996-88b7-55d32434b5f3
DOI: 10.64898/2026.06.08.730844

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