Solution

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)

GOLD has also been validated for virtual screening performance using the DUD active/decoy sets.

 

Further information on the different validation test sets is available from the Downloads page.


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