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:	29 Apr 2022 00:20
URI:	https://ueaeprints.uea.ac.uk/id/eprint/21320
DOI:	10.1021/ci960463h

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