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

School of Chemistry

Research output: Contribution to journal › Article › peer-review

92 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
Journal	Journal of Chemical Information and Computer Sciences
DOIs	https://doi.org/10.1021/ci960463h
Publication status	Published - 1997

Access to Document

10.1021/ci960463h

Cite this

@article{605e2ac144ed4b0eaef3e0bb72deda2f,

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.",

author = "Turner, {David B.} and Tyrrell, {Simon M.} and Peter Willett",

year = "1997",

doi = "10.1021/ci960463h",

language = "English",

journal = "Journal of Chemical Information and Computer Sciences",

issn = "0095-2338",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Rapid Quantification of Molecular Diversity for Selective Database Acquisition

AU - Turner, David B.

AU - Tyrrell, Simon M.

AU - Willett, Peter

PY - 1997

Y1 - 1997

N2 - 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.

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

DO - 10.1021/ci960463h

M3 - Article

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 0095-2338

ER -