A proposal for the ensemble of steric and electronic features that define the optimal supermolecular intermolecular interaction of a ligand with a specific
biological target structure with the result that it triggers or blocks its biological response.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 252 (https://doi.org/10.1515/pac-2012-1204)