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DTIGN (Drug-Target Interaction Graph Neural Network) predicts small-molecule bioactivity (pKi / pKd / pIC50) directly from a docked protein-ligand complex.
CC(=O)Oc1ccccc1 COc1ccc(cc1)C(=O)N
smiles,name CC(=O)Oc1ccccc1,Aspirin
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