Related Experiment Videos
Drug rings database with web interface. A tool for identifying alternative chemical rings in lead discovery programs
Xiao Qing Lewell1, Andrew C Jones, Craig L Bruce
1Medicines Research Centre, GlaxoSmithKline Research and Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK. xiao.q.lewell@gsk.com
Journal of Medicinal Chemistry
|July 11, 2003
Summary
A new drug rings database and search tools were developed. This resource aids drug discovery by analyzing ring structures for synthetic accessibility and properties, facilitating the search for bioisosteres.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Drug Discovery
Background:
- Drug discovery relies on identifying novel chemical scaffolds.
- Efficiently searching and analyzing molecular structures is crucial.
- Existing databases may lack comprehensive ring structure data.
Purpose of the Study:
- To develop a comprehensive drug rings database.
- To create web-based tools for searching and analyzing ring structures.
- To demonstrate the utility of the database in drug lead discovery.
Main Methods:
- Integrated ring structures from corporate and commercial databases.
- Incorporated descriptors like frequency of occurrence for synthetic accessibility.
- Included calculated property and geometric parameters for each ring.
Main Results:
- Developed a searchable database of diverse ring structures.
- Enabled analysis of ring frequency and properties across major databases.
- Illustrated applications in identifying bioisosteres and geometric isosteres.
Conclusions:
- The drug rings database provides a valuable resource for medicinal chemists.
- Web-based tools enhance the efficiency of lead discovery programs.
- Database analysis aids in the strategic selection of scaffolds with desirable properties.