Computational methods that optimize the placement of a ligand in a macromolecular binding site of known or proposed 3D structure and provide a score as to the quality of the fit.
Note: Docking programs differ as to whether conformational and chemical (tautomer, protomer) changes in the binding site are allowed and if only precalculated conformations of the ligand are used or if ligand flexibility is part of the docking.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 245 (https://doi.org/10.1515/pac-2012-1204)