Computational protein–ligand docking and virtual drug screening with the AutoDock suite

This protocol describes the use of the AutoDock suite for computational docking in the study of protein–ligand interactions. A number of methods are described ranging from basic docking of drug molecules to virtual screening using a large ligand library of chemical compounds. Computational docking can be used to predict bound conformations and free energies of binding for small-molecule ligands to macromolecular targets. Docking is widely used...