Rapid quantification of molecular diversity for selective database acquisition

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

doi:10.1021/ci960463h

Rapid quantification of molecular diversity for selective database acquisition

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

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	18-22
Number of pages	5
Journal	Journal of Chemical Information and Computer Sciences
Volume	37
Issue number	1
DOIs	https://doi.org/10.1021/ci960463h
Publication status	Published - 1997

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10.1021/ci960463h

Cite this

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title = "Rapid quantification of molecular diversity for selective database acquisition",

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.",

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AB - 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.

U2 - 10.1021/ci960463h

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