DAVIS-DTA

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Dataset Description: The interaction of 72 kinase inhibitors with 442 kinases covering >80% of the human catalytic protein kinome. Task Description: Regression. Given the target amino acid sequence/compound SMILES string, predict their binding affinity. Dataset Statistics: 0.3.2 Update: 25,772 DTI pairs, 68 drugs, 379 proteins. Before: 27,621 DTI pairs, 68 drugs, 379 proteins. [1] Davis, M., Hunt, J., Herrgard, S. et al. Comprehensive analysis of kinase inhibitor selectivity. Nat Biotechnol 29, 1046–1051 (2011). [2] Huang, Kexin, et al. “DeepPurpose: a Deep Learning Library for Drug-Target Interaction Prediction” Bioinformatics.

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