A mathematical formula that estimates the binding affinity of a ligand to a macromolecular target based on the structure of the complex.
Note: Scoring is used to select poses and to rank compounds in
docking.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 255 (https://doi.org/10.1515/pac-2012-1204)