Data Sets for Article: Exploration on Learning Molecular Docking with Deep Learning Models
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The MOL2 and CSV file of the clustered compounds from ChemDiv are available in <strong>Additional file 2</strong> Docking scores of training set1 and the following traing set2 for each target were saved as csv files and provided in <strong>Additional file 3.</strong> The SMILES, MOL2, SDF of DUD-E compounds and PDB of receptors used for validation are provided in <strong>Additional file 4</strong>. The SMILES of 500,000 compounds randomly selected from the ChEMBL database are provided in <strong>Additional file 5</strong> The SMILES of compounds with activities from the ChEMBL database for each target are provided in <strong>Additional file 6</strong>
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Zenodo创建时间：
2021-11-10
