In medicinal chemistry and molecular biology, a pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. IUPAC defines a pharmacophore to be "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".[1] A pharmacophore model explains how structurally diverse ligands can bind to a common receptor site. Furthermore, pharmacophore models can be used to identify through de novo design or virtual screening novel ligands that will bind to the same receptor.
^Wermuth CG, Ganellin CR, Lindberg P, Mitscher LA (1998). "Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998)". Pure and Applied Chemistry. 70 (5): 1129–1143. doi:10.1351/pac199870051129.
In medicinal chemistry and molecular biology, a pharmacophore is an abstract description of molecular features that are necessary for molecular recognition...
chemical modifications can improve the recognition and binding geometries (pharmacophores) of the candidate compounds, and so their affinities for their targets...
receptor or cell lines. A candidate ligand can then be compared to the pharmacophore model to determine whether it is compatible with it and therefore likely...
acid unit and a ring system with different substituents. The statin pharmacophore is modified hydroxyglutaric acid component, which is structurally similar...
ligands expose similar binding properties thus they have similar pharmacophore. The pharmacophore model for these receptors ligands is qualitative and defines...
Neurokinin 1 (NK1) antagonists (-pitants) are a novel class of medications that possesses unique antidepressant, anxiolytic, and antiemetic properties...
bioactive compounds in Euphorbia hirta Linn using molecular docking and pharmacophore". Medicinal Chemistry Research. 23 (4): 2033–2045. doi:10.1007/s00044-013-0794-y...
unassessed. The structure of the tetrazolinone pharmacophore is very similar to the triazolone pharmacophore of an inhibitor developed by AgoEva, for which...
Bisphosphonates are an important class of drugs originally commercialised in the mid to late 20th century. They are used for the treatment of osteoporosis...
was seen that their structures would have to mimic more closely the pharmacophore of Ang II. Structural modifications were made and the orally active...
a basic representation of a drug outline, in order to identify the pharmacophore of the drug. Due to the physical interactions between the labeled molecule...
of the nervous system. Other biological activities of the imidazole pharmacophore relate to the downregulation of intracellular Ca2+ and K+ fluxes, and...
target more than one subtype of nAChRs. The development of nAChR agonist pharmacophore started in 1970 when it was proposed that the binding of the agonists...
inverse agonist pharmacophore model can be extracted from the common features of these analogs, diarylpyrazoles (Figure 4). This pharmacophore contains a cyclic...
channels, which can reduce the potential of unwanted side effects. The pharmacophore model for TRPV1 antagonists consists of three essential features: a...
unrelated to the benzodiazepines, both classes of drugs possess a common pharmacophore (see figure to the lower-right), which explains their binding to a common...
LigandScout is computer software that allows creating three-dimensional (3D) pharmacophore models from structural data of macromolecule–ligand complexes, or from...
"Chapter 7: Chemical and computer assisted development of the inclusive pharmacophore of benzodiazepine receptors.". In Choudhary MI (ed.). Studies in Medicinal...
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