MUG '97 -- 11th Annual Daylight User Group Meeting -- 27 February 1997

A Database of Enzyme Inhibitors

John Bradshaw, GlaxoWellcome, Stevenage, Herts, UK
Norah Shemetulskis Daylight CIS, Santa Fe, NM, USA

An opportunity has arisen to work with John Wiley & Sons on a substructure searchable database of enzyme inhibitors from the book "The Handbook of Enzyme Inhibitors" written by Helmward Zollner. In GlaxoWellcome we have built a prototype database, from the inhibition constants data, for enzymes which also exist in the Brookhaven Protein Database. Zollner's book does not contain any structures so small molecule chemical structures were added from other sources.

The database name is "inhibitors" and contains Merlin searchable fields for:

There are 2532 entries 1059 of which contain structures. The structure entries are substructure and similarity searchable and have been clustered, to enable visualization of chemical groupings.

To take this forward and produce a maintainable database, Daylight CIS and Wiley & Sons need to know if there is sufficient interest for a commercial product.

If you feel you, or your company would be interested please contact Daylight CIS.

The database is available during MUG '97, please feel free to try it. Try looking up GLUCOSE as a name in xvthor as a typical page. Remember it is a prototype and its commercial development will depend on sufficient interest.

John's HTML Presentation

Daylight Chemical Information Systems, Inc.