Rapid Quantification of Molecular Diversity for Selective Database Acquisition

There is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which this can be achieved is by acquiring external datasets that will enhance an existing database. This paper describes a rapid procedure for the selection of externa...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 1997-01, Vol.37 (1), p.18-22
Main Authors: Turner, David B, Tyrrell, Simon M, Willett, Peter
Format: Article
Language:English
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Summary:There is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which this can be achieved is by acquiring external datasets that will enhance an existing database. This paper describes a rapid procedure for the selection of external datasets using a measure of structural diversity that is calculated from sums of pairwise intermolecular structural similarities.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci960463h