pharmacophore

https://doi.org/10.1351/goldbook.11485
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 [Terms] [Paper]