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Characterising the geometric diversity of functional groups in chemical databases
S M Boyd1, M Beverley, L Norskov
1Department of Chemistry, University of York, Heslington, U.K.
Journal of Computer-Aided Molecular Design
|October 1, 1995
Abstract:
We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.