Computational protein–ligand docking and virtual drug screening with the AutoDock suite
Stefano Forli, Ruth Huey, Michael E. Pique, Michel F. Sanner, David S. Goodsell, Arthur J. Olson
Nature Protocols
Concepts
AutoDockDocking (animal)Virtual screeningProtein–ligand dockingDrug discoveryComputer scienceSearching the conformational space for dockingDrug design