This can help, for example, to guide organic synthetic chemists design better binders.ĪutoDock Vina does not require choosing atom types and pre-calculating grid maps for them. In addition to using them for docking, the atomic affinity grids can be visualised. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.Ĭurrent distributions of AutoDock consist of two generations of software: AutoDock 4 and AutoDock Vina.ĪutoDock 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein autogrid pre-calculates these grids. AutoDock is a suite of automated docking tools.