Rapid Quantification of Molecular Diversity for Selective Database Acquisition

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

Research output: Contribution to journalArticlepeer-review

89 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
JournalJournal of Chemical Information and Computer Sciences
DOIs
Publication statusPublished - 1997

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