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| - | A '''pharmacophore''' was first defined by [[Paul Ehrlich]] in [[1909]] as "a [[molecular scaffold|molecular framework]] that carries (''phoros'') the essential features responsible for a drug’s (''=[[pharmacon]]'s'') [[biological activity]]" (Ehrlich. ''Dtsch. Chem. Ges.'' 1909, 42: p.17). In [[1977]], this definition was updated by [[Peter Gund]] to "a set of structural features in a molecule that is recognized at a [[receptor (biochemistry)|receptor]] site and is responsible for that molecule's biological activity" (Gund. ''Prog. Mol. Subcell. Biol.'' 1977, 5: pp 117–143). The [[IUPAC]] definition of a pharmacophore is "an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response". | + | A pharmacophore is a set of structural features in a ligand that are directly related to the ligand's recognition at a receptor site and its biological activity. The structural features are usually described in terms of discrete hydrogen bond donors or acceptors, lipophilic centers, ring centroids, and so on, separated in terms of distances (more usually, distance ranges). |
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| - | 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 compound]]s can then be searched for more molecules which share the same features located a similar distance apart from each other.
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| - | Typical pharmacophore features are for where a molecule is [[hydrophobic]], [[aromatic]], a [[hydrogen bond]] acceptor, a [[hydrogen bond]] donor, a [[cation]], or an [[anion]]. The features need to match different chemical groups with similar properties, in order to identify novel ligands. Ligands receptor interactions are typically “polar positive”, “polar negative” or “hydrophobic”. A well-defined pharmacophore model includes both hydrophobic volumes and hydrogen bond vectors.
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| - | <!-- Something missing here: Additionally, the [[molecular shape]] of a may also be used.
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| - | ==See also==
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| - | *[[Molecular modelling]]
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| - | *[[Cheminformatics]]
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| - | *[[Molecule mining]]
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| - | *[[Pharmaceutical company]]
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| - | *[[QSAR]]
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| - | *[[Chromophore]] (colour) <!--| [[Osmophore]] (smell)-->
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| - | ==Pharmacophore Modelling Software==
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| - | * [http://accelrys.com/products/discovery-studio/pharmacophores/index.html Discovery Studio] by [[Accelrys]]
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| - | * [[LigandScout]] ([http://www.inteligand.com/ligandscout/ external link]) by [[Inte:ligand]]
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| - | * [http://www.schrodinger.com/ProductDescription.php?mID=6&sID=16&cID=0 Phase] by [http://www.schrodinger.com Schroedinger]
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| - | * [http://www.chemcomp.com/software-ph4.htm MOE] by the [[Chemical Computing Group]]
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| - | ==References==
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| - | * Osman F. Güner (2000) ''Pharmacophore Perception, Development, and use in Drug Design'' ISBN 0-9636817-6-1 [http://www.iul-press.us/Books/BBT02-Pharmacophore/content-pha.html Table of contents and preface]
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| - | * Thierry Langer and Rémy D. Hoffmann (2006) ''Pharmacophores and Pharmacophore Searches'' ISBN 3-527-31250-1 [http://www.wiley.com/WileyCDA/WileyTitle/productCd-3527312501,descCd-tableOfContents.html Table of contents and preface]
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| - | {{Medicinal chemistry}}
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| - | [[Category:Medicinal chemistry]]
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| - | {{biochem-stub}}
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| - | [[ca:Farmacòfor]]
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| - | [[de:Pharmakophor]]
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| - | [[fr:Pharmacophore]]
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| - | [[it:Farmacoforo]]
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| - | [[zh:药效团]]
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Revision as of 04:28, 1 August 2008
A pharmacophore is a set of structural features in a ligand that are directly related to the ligand's recognition at a receptor site and its biological activity. The structural features are usually described in terms of discrete hydrogen bond donors or acceptors, lipophilic centers, ring centroids, and so on, separated in terms of distances (more usually, distance ranges).
