title: Drug rings database with web interface. A tool for identifying alternative chemical rings in lead discovery programs.
abstract: This paper describes the development of a drug rings database and Web-based search tools. The database contains ring structures from both corporate and commercial databases, along with characteristic descriptors including frequency of occurrence as an indicator of synthetic accessibility and calculated property and geometric parameters. Analysis of the rings in several major databases is described, with illustrations of applications of the database in lead discovery programs where bioisosteres and geometric isosteres are sought.
authors.affiliation: Medicines Research Centre, GlaxoSmithKline Research and Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK. xiao.q.lewell@gsk.com
authors.forename: Xiao Qing
authors.initials: XQ
authors.lastname: Lewell
authors.forename: Andrew C
authors.initials: AC
authors.lastname: Jones
authors.forename: Craig L
authors.initials: CL
authors.lastname: Bruce
authors.forename: Gavin
authors.initials: G
authors.lastname: Harper
authors.forename: Matthew M
authors.initials: MM
authors.lastname: Jones
authors.forename: Iain M
authors.initials: IM
authors.lastname: McLay
authors.forename: John
authors.initials: J
authors.lastname: Bradshaw
mesh_terms: D016208:Databases, Factual; D015195:Drug Design; D016232:Endothelins / Q000037:antagonists & inhibitors; D006571:Heterocyclic Compounds / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry*
chemical_list: D016232:Endothelins; D006571:Heterocyclic Compounds; D007211:Indoles; D004364:Pharmaceutical Preparations