More Fun with Chemical Catalog(ue)s

John Bradshaw
David Langley
Glaxo Wellcome U.K.


Over recent years, there have been major changes in the pharmaceutical industry, both organisationally and in the way we carry out drug discovery roles in the business. Along with the much-vaunted revolution in high-throughput screening and combinatorial chemistry, which have almost become industries in themselves, there are other, quieter revolutions which impact heavily on the process of finding potential drug leads.

Traditionally, most compounds, which were tested in the major companies, were made, in-house, by their own chemists. Chemical suppliers were a mainly a source of reagents to be further manipulated by these chemists.

Over the past few years, vendors have entered the market providing alternative sources of compounds, ready for testing in the high throughput screens mentioned above. These suppliers have made the structures of the compounds they have for sale available electronically, usually at no cost. Currently several million such structures are on offer. They may be supplied by email, down-loadable web files, cd's or floppies.

This talk will describe the work we have carried out using the power of thor databases to merge these disparate information sources into a valuable resource for the practising scientist.


Daylight Chemical Information Systems, Inc.

John Bradshaw.