Summary of ligand docking calculations for redocking co-crystallized ligands into their binding pockets.

Seven protein X-ray crystal structures (see Methods for references) are listed along with their co-crystallized compounds. ‘RMSD’ gives the root mean square deviation of the best ligand placement compared to the crystal structure position, ‘Score’ the corresponding binding strength prediction and ‘Rank’ the number of the best solution among all docking results for a complex.