A detection of the three-dimensional
binding mode between a protein and a chemical compound is valuable to optimize
drug candidates for high-throughput screening. Pharmacophore models are
essential functional groups of atoms in the proper three-dimensional position
to interact with a given receptor, and widely used for drug design. Recent
pharmacophore models can be classified into two categories, that are
receptor-based pharmacophores and ligand-based pharmacophores. For a receptor
with a known three-dimensional structure, receptor-based pharmacophores have
been studied which are based on the famous concept of a key for the lock.
