Pharmacophore

Furthermore, pharmacophore models can be used to identify through de novo design or virtual screening novel ligands that will bind to the same receptor.

Typical pharmacophore features include hydrophobic centroids, aromatic rings, hydrogen bond acceptors or donors, cations, and anions.

In modern computational chemistry, pharmacophores are used to define the essential features of one or more molecules with the same biological activity.

A database of diverse chemical compounds can then be searched for more molecules which share the same features arranged in the same relative orientation.

[4] Historically, the modern idea of pharmacophore was popularized by Lemont Kier, who mentions the concept in 1967[5] and uses the term in a publication in 1971.

An example of a pharmacophore model
Superposition of the chemical structures of a benzodiazepine and nonbenzodiazepine ligand and their interactions with binding sites within the receptor.
An example of a pharmacophore model of the benzodiazepine binding site on the GABA A receptor . [ 2 ] White sticks represent the carbon atoms of the benzodiazepine diazepam , while green represents carbon atoms of the nonbenzodiazepine CGS-9896 . Red and blue sticks are oxygen and nitrogen atoms that are present in both structures. The red spheres labeled H1 and H2/A3 are, respectively, hydrogen bond donating and accepting sites in the receptor, while L1, L2, and L3 denote lipophilic binding sites.