EMUG '98 -- 7 October 1998

An ADEPT approach to library enumeration and design

Andrew Leach,
Glaxo Wellcome


Combinatorial chemistry and array synthesis are widely used tools for lead discovery and optimisation within the pharmaceutical industry. There is a concomitant need for supporting information systems. A key requirement of such systems is the ability to enumerate the library, that is to generate the product structures that would be expected to be obtained from the experiment. We have been using the reaction-transform approach to library enumeration using the new Daylight reaction toolkits. These tools have been incorporated into a web-based system called ADEPT which enables the user to identify sets of reagents, to enumerate libraries simply by selecting the chemical steps involved, and to calculate a variety of properties for the enumerated library (a "profile"). Some simple subset selection and clustering tools are also provided. We discuss some of the underlying issues concerned with combinatorial libraries and the relationship of web-based systems to more specialised tools.


Daylight Chemical Information Systems, Inc.