Pharmacophore
From DrugPedia: A Wikipedia for Drug discovery
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| - | + | * [[QSAR]] | |
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Current revision
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).
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 located a similar distance apart from each other.
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.
