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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