Autodock Vina

You must define a 3D search space (Grid Box) where Vina will look for binding sites.

The first time they ran a benchmark, the results were almost unbelievable. A docking run that used to take twelve minutes on AutoDock 4 completed in forty seconds with the new engine. And the accuracy—measured by how well it reproduced known crystal structures—was slightly better . Forli ran it again. Then again. Each time, the same result: a hundredfold speedup, no loss of fidelity. autodock vina

center_x = 11.5 center_y = 17.2 center_z = 22.0 You must define a 3D search space (Grid