A pharmacophore is a three-dimensional substructure of a molecule that carries (phoros) the essential features responsible for a drug's (pharmacon) biological activity. Alternatively described as an ensemble of interactive functional groups with a defined geometry. Basically, one tries to talk the protein language by finding the "structural and chemical complementaries" (aka pharmacophore hypothesis) to target receptors. A drug is any substance that can be used to modify a chemical process or processes in the body, for example to treat an illness, relieve a symptom, enhance a performance or ability, or to alter states of mind. ... A representation of the 3D structure of myoglobin, showing coloured alpha helices. ... In biochemistry, a receptor is a protein on the cell membrane or within the cytoplasm or cell nucleus that binds to a specific factor (a ligand), such as a neurotransmitter, hormone, or other substance, and initiates the cellular response to the ligand. ...
The earliest appearance of the term pharmacophore in the original literature that I have found is the last sentence on p.
It appears that Kier first articulated the modern concept of the pharmacophore in his chapter 'Receptor Mapping using MO Theory', proceedings of a 1968 symposium published in 1970 as the book "Fundamental Concepts in drug-receptor interactions" (Danielli, Moran and Triggle, eds.).
Pharmacophores are shown for both muscarinic and dopamine receptors, but that term was not used - they were called models in that paper.
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