Data Sets for Article: Exploration on Learning Molecular Docking with Deep Learning Models

The MOL2 and CSV file of the clustered compounds from ChemDiv are available in Additional file 2 Docking scores of training set1 and the following traing set2 for each target were saved as csv files and provided in Additional file 3. The SMILES, MOL2, SDF of DUD-E compounds and PDB of receptors used for validation are provided in Additional file 4. The SMILES of 500,000 compounds randomly selected from the ChEMBL database are provided in Additional file 5 The SMILES of compounds with activities from the ChEMBL database for each target are provided in Additional file 6

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