EuroMUG '03 -- 9 - 10 Oct, 2003

Drug Rings Database with web interface: A tool to aid in ring replacement

Xiao Q Lewell, Andrew C Jones, Craig L Bruce, Gavin Harper, Matthew M Jones, Iain M Mclay
Computational and Structural Sciences
GlaxoSmithKline Research and Development
Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK

John Bradshaw
Daylight Chemical Information Systems Inc
Sheraton House, Castle Park, Cambridge, CB3 0AX, UK


The effort to replace chemical rings forms a large part of the medicinal chemistry practice. This paper describes our effort in developing a comprehensive database of drug rings supported by a web-enabled searching system. Analysis of the rings found in several major chemical databases will be described. The use of the database will be illustrated through application to lead discovery programs for which bioisosteres and geometric isosteres were sought.

Presentation slides:

Daylight Chemical Information Systems, Inc.