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Characterising the geometric diversity of functional groups in chemical databases (1995)

Boyd, Susan M. ; Beverley, Martin ; Norskov, Leif ; [et al.]

Springer

Journal of computer aided molecular design 9 (1995), S. 417-424

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ISSN: 1573-4951

Keywords: Molecular databases ; Molecular diversity ; Combinatorial libraries ; De novo ligand design

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00123999

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