The prediction of binding of small molecules to proteins is of particular practical importance because it is used to screen virtual libraries of drug-like molecules in order to obtain leads for further drug development. The goal is to predict the bound conformations and the binding affinity. Molecular docking is a computational procedure that attempts to predict noncovalent binding of macromolecules or, more frequently, of a macromolecule (receptor) and a small molecule (ligand) efficiently, starting with their unbound structures, structures obtained from MD simulations, or homology modeling, etc.
