Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection

DiverseSolutions software was used to generate a “universal” chemistry space that can be used as a standard for profiling most structural sets of interest. A nonlinear method for assigning structures to bins within chemistry space descriptors was developed. This allows the use of chemistry spaces sc...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 1998-11, Vol.38 (6), p.1204-1213
Main Authors: Menard, Paul R, Mason, Jonathan S, Morize, Isabelle, Bauerschmidt, Susanne
Format: Article
Language:English
Subjects:
Biological activity
Chemical structures
Computerized information storage and retrieval
DiverseSolutions
Pharmaceutics
Searching
Software
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Summary:DiverseSolutions software was used to generate a “universal” chemistry space that can be used as a standard for profiling most structural sets of interest. A nonlinear method for assigning structures to bins within chemistry space descriptors was developed. This allows the use of chemistry spaces scaled to include all structures within a set, while maintaining a reasonable distribution of structures within bins and providing target percentage cell occupancies. The universal chemistry space and nonlinear binning method were validated using random structures extracted from the Beilstein database. The approach was then used, in conjunction with other diversity analyses, for diverse subset selection and comparison of compound collections.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci9801062