One simple test of the effectiveness of a docking program is to take a protein-ligand complex from the Protein Data Bank and extract the ligand. The docking program can then be used to predict the binding mode of the ligand and a comparison made with the crystallographically observed position. Using this methodology GOLD has been validated three times using protein-ligand complexes taken from the PDB.
- the original validation set (134 protein-ligands complexes)
- the Astex/CCDC validation set (305 protein-ligand complexes)
- the Astex Diverse set (85 diverse protein-ligand complexes)
Further information on the different validation test sets is available from the Downloads page.
GOLD has also been validated for virtual screening performance using the DUD active/decoy sets, as detailed in the following publication:
"Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test.", J. W. Liebeschuetz, et al., JCAMD (2012) 26, 737-748.