Any medicinal chemist will use the term “pharmacophore” to describe key features of a ligand binding interaction in 3D, but have you ever wondered where this important concept originated? Thanks to some detective work by Osman F. Güner and J. Phillip Bowen we now have a better idea who the concept originated and evolved. It is all described in a paper in J Chem. Inf. Model DOI.

The IUPAC defines a pharmacophore to be "an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response”.

It is important to recognise that whilst a specific group of atoms may be used to define a pharmacophoric feature, the steric and electronic requirements can be mimicked by a completely different group of atoms.