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