Compute Canada



AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. AutoDock has been widely used and there are many examples of its successful application in the literature. It is very fast, provides high quality predictions of ligand conformations, and good correlations between predicted inhibition constants and experimental ones. Usage of AutoDock on HPCVL machines is restricted to non-commercial academic research.