Summary
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.
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Boyd, S.M., Beverley, M., Norskov, L. et al. Characterising the geometric diversity of functional groups in chemical databases. J Computer-Aided Mol Des 9, 417–424 (1995). https://doi.org/10.1007/BF00123999
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DOI: https://doi.org/10.1007/BF00123999