Drug rings database with web interface. A tool for identifying alternative chemical rings in lead discovery programs.
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.
Lewell
Xiao Qing
XQ
Medicines Research Centre, GlaxoSmithKline Research and Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK. xiao.q.lewell@gsk.com
Jones
Andrew C
AC
Bruce
Craig L
CL
Harper
Gavin
G
Jones
Matthew M
MM
McLay
Iain M
IM
Bradshaw
John
J
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*
D016232:Endothelins; D006571:Heterocyclic Compounds; D007211:Indoles; D004364:Pharmaceutical Preparations