Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries

Downs GM, Barnard JM

Barnard Chemical Information Ltd., 46 Uppergate Road, Stannington, Sheffield S6 6BX, UK

One of the problems encountered in handling computer representations of combinatorial libraries (especially "virtual libraries") is the extremely large number of compounds which may be covered by even quite simple libraries. This paper discusses work on the generation of structure fingerprints for the compounds in a library, which avoids the need to enumerate the compounds themselves by utilizing techniques originally developed for handling Markush structures in chemical patents.

Journal of Information and Computer Sciences,37,1997,59-61