Table 2 Four datasets for the pose prediction test
From: Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening
Name | Description | Number of complexes | References |
|---|---|---|---|
PDBbind v2014 (core-set) | Representatives of protein clusters of high-quality structures selected from Protein Data Bank | 195 | [37] |
Astex diverse set | Proteins are pharmaceutical or agrochemical targets; ligands are approved drugs or in clinical trials | 85 | [38] |
GOLD benchmark set | Selected diverse complexes which were checked to be free from structural errors | 77 | [39] |
SB2012 docking validation set | Ligands with a wide range of flexibilities | 1043 | [40] |