Pharmacophores

Abstract

A pharmacophore is a hypothesis of the 3D shape and electrostatic features that a molecule must possess in order to have a particular biological activity. The hypothesis may derive either from the 3D structure of a macromolecule–ligand complex or from the structure–activity relationships of ligands. The contribution briefly describes how the pharmacophores are generated. Tables, each with more than 30 examples, summarize the results of the application of ligand‐based and structure‐based methods to the identification of novel biologically active compounds during 2006–2008.