A pharmacophore was primary defined by Paul Ehrlich in 1909 as "a molecular structure that carries (pharos) the important features liable for a drug’s organic activity". In 1977, this description was modernized by Peter Gund to "a set of structural appearance in a molecule that is documented at a receptor site and is liable for that molecule's natural movement". The lively molecule(s) are called lively ingredients of a medicine.

It is on the other hand described as a band of interactive useful groups with a distinct geometry. Fundamentally, one tries to speak the protein verbal message by finding the structural and mix complementariness to aim receptors.

In new computational chemistry, pharmacophores are used to identify the necessary facial appearance of one or further molecules with the similar natural activity. A record of varied chemical compounds can then be searched for extra molecules which split the similar features and where these facial appearances are a similar distance apart from each other. There are numerous reasons to find compounds with parallel natural movement to identified compounds: new compounds may have useful effects at dissimilar doses, they may be in use up more willingly by unusual tissues, they might have less harmful effects, they may have a dissimilar biological half life, and they may be formed more professionally. In addition, new compounds might not enclosed by accessible patents.

Characteristic pharmacophore features are intended for wherever a molecule is hydrophobic, aromatic, a hydrogen link acceptor, a hydrogen link donor, a caution, or an anion.

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