PDBbind datasets 14
Sep 10, 2014·
,
,
J. Gabel
J. Desaphy
D. Rognan
Downloads
| File | Description |
|---|---|
| Test set | 195 protein-ligand complexes (curated mol2 files) |
| Mod-PDBbind | Set of decoy poses (0-5 Ang. rmsd to X-ray) for the 195 PDBbind test ligands |
| DUD-E docking poses | Protein, ligand and docked poses for 10 DUD-E activity classes |
Please cite
J. Gabel, J. Desaphy, D. Rognan Beware of Machine Learning-Based Scoring Functions—On the Danger of Developing Black Boxes J. Chem. Inf. Model. 2014, 54, 2807-2815