AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
Fig 6
Scaling of docking runtimes as function of the number of flexible receptor side-chains.
The Y-axis represents multiples of the rigid cross-docking runtimes. The times used in this graph are averages taken over all docking runs for the 52 complexes of the CDK2 cross-docking experiments. For AutoDock Vina the times corresponding to the default exhaustiveness 8 are used. The X-axis indicates the number of flexible receptor side-chains. ADFR scales by a factor of 2, while Vina8 scales by a factor of 62, when 12 protein side-chains are made flexible.