Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology.
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Polypharmacology, a single drug that targets multiple proteins, holds promise for addressing unmet medical needs. Achieving accurate, reliable and scalable predictions of protein-ligand binding affinity across multiple proteins is crucial to realizing the potential of polypharmacology. Machine learning offers a powerful tool for multitarget binding affinity prediction. However, three major challen
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