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A Drug-Target Specificity Foundation Model for Off-target Prediction, Repurposing, and Generative Design
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 binding at thermal equilibrium, an identity that prescribes a single...
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