2009年2月23日
Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner
Journal of Chemical Information and Modeling
- ,
- ,
- ,
- 巻
- 49
- 号
- 2
- 開始ページ
- 348
- 終了ページ
- 360
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/ci8003896
- 出版者・発行元
- AMER CHEMICAL SOC
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. © 2009 American Chemical Society.
- リンク情報
-
- DOI
- https://doi.org/10.1021/ci8003896
- DBLP
- https://dblp.uni-trier.de/rec/journals/jcisd/HorstOBI09
- J-GLOBAL
- https://jglobal.jst.go.jp/detail?JGLOBAL_ID=200902230804666599
- PubMed
- https://www.ncbi.nlm.nih.gov/pubmed/19434836
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000263658200018&DestApp=WOS_CPL
- Scopus
- https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=65249169368&origin=inward
- Scopus Citedby
- https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=65249169368&origin=inward
- URL
- https://www.wikidata.org/entity/Q33444098
- URL
- https://dblp.uni-trier.de/db/journals/jcisd/jcisd49.html#HorstOBI09
- ID情報
-
- DOI : 10.1021/ci8003896
- ISSN : 1549-9596
- eISSN : 1520-5142
- DBLP ID : journals/jcisd/HorstOBI09
- J-Global ID : 200902230804666599
- PubMed ID : 19434836
- SCOPUS ID : 65249169368
- Web of Science ID : WOS:000263658200018