Redocking success rates.

Redocking success rates of idock and AuoDock Vina on the PDBbind v2012 refined set ( = 2,897), the PDBbind v2011 refined set ( = 2,455), and the CSAR NRC HiQ Set 24Sept2010 ( = 343) under various conditions regarding the (Root Mean Square Deviation) values between the crystal and docked conformations. By default, both programs output 9 predicted conformations per ligand. refers to the value between the crystal conformation and the th docked conformation, i.e. the one with the th highest predicted binding affinity, while refers to the value between the crystal conformation and the closest docked conformation, i.e. the one with the minimum value. . In conclusion, idock has a slightly higher conformation generation error than AutoDock Vina.