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    Physicochemical graph neural network for learning protein–ligand interaction fingerprints from sequence data

    In drug discovery, determining the binding affinity and functional effects of small-molecule ligands on proteins is critical. Current computational methods can predict these protein–ligand interaction properti...

    Huan Yee Koh, Anh T. N. Nguyen, Shirui Pan, Lauren T. May… in Nature Machine Intelligence (2024)