Rapid quantification of molecular diversity for selective database acquisition

David B. Turner, Simon M. Tyrrell, Peter Willett

Research output: Contribution to journalArticlepeer-review

93 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)18-22
Number of pages5
JournalJournal of Chemical Information and Computer Sciences
Volume37
Issue number1
DOIs
Publication statusPublished - 1997

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