Rapid Quantification of Molecular Diversity for Selective Database Acquisition

Turner, David B., Tyrrell, Simon M. and Willett, Peter (1997) Rapid Quantification of Molecular Diversity for Selective Database Acquisition. Journal of Chemical Information and Computer Sciences.

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Abstract

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.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Depositing User: Simon Tyrrell
Date Deposited: 20 Oct 2011 12:34
Last Modified: 21 Apr 2020 21:29
URI: https://ueaeprints.uea.ac.uk/id/eprint/21320
DOI: 10.1021/ci960463h

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