Linked Life Data

19434836

Source:http://linkedlifedata.com/resource/pubmed/id/19434836

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2009-5-12
pubmed:abstractText
In this study, we conducted frequent substructure mining to identify structural features that discriminate between ligands that do bind to G protein-coupled receptors (GPCRs) and those that do not. In most cases, particular chemical representations resulted in the most significant substructures. Substructures found to be characteristic for the background control set reflected reactions that may have been used to construct this library, e.g., for the ChemBridge DIVERSet library employed these are ester and carboxamide moieties. Alkane amine substructures were identified as most important for GPCR ligands, e.g. the butylamine substructure, often linked to an aromatic system. Hierarchical analysis of targeted GPCRs revealed well-known motives and new substructural features. One example is the imidazole-like substructure common for the histamine binding receptor ligands. Another example is the planar ring system consisting of a fused five- and six-membered ring (indole-like substucture) common for the serotonin receptor ligands.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
49
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
348-60
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner.
pubmed:affiliation
Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands.
pubmed:publicationType
Journal Article