This can help , for example, to guide organic synthetic chemists design better binders. We have also been developing a GUI which will help to set up and analyze dockings. We plan to release this as soon as possible. AutoDock 3.0 is now out , and it is significantly faster than earlier versions. This is thanks to improvements in the code, new algorithms and much more efficient docking schedules than earlier ones.
Rigid docking is blindingly fast, and high-quality flexible docking can be done in around a minute.
Up to 40,000 rigid dockings can be done in a day on one cpu. AutoDock has now been distributed to over a 1200 academic, governmental and non-profit institutions. About 760 of these are the latest version, 3.0.5. It is very fast, provides high quality predictions of ligand conformations, and good correlations between predicted inhibition constants and experimental ones. References Primary references for AutoDock, and published applications of AutoDock.