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.