Journal of Molecular Graphics and Modelling

, volume 18 , issue 4-5 , pages 343-357

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

Sarah J Edgar ¹

John D Holliday ¹

Peter Willett ¹

Hide authors affiliations Show authors affiliations: 1 affiliation

Krebs Institute of Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield, United Kingdom |

Publication type: Journal Article

Publication date: 2000-01-01

Elsevier

Journal of Molecular Graphics and Modelling

scimago Q2

wos Q1

SJR: 0.482

CiteScore: 5.9

Impact factor: 3.0

ISSN: 10933263, 18734243

DOI: 10.1016/S1093-3263(00)00061-9

Copy DOI

PubMed ID: 11143554

Materials Chemistry

Physical and Theoretical Chemistry

Spectroscopy

Computer Graphics and Computer-Aided Design

Abstract

This article reviews measures for evaluating the effectiveness of similarity searches in chemical databases, drawing principally upon the many measures that have been described previously for evaluating the performance of text search engines. The use of the various measures is exemplified by fragment-based 2D similarity searches on several databases for which both structural and bioactivity data are available. It is concluded that the cumulative recall and G-H score measures are the most useful of those tested.

Found

1 citation

Solov’Ev Vitaly

DSc in Chemistry, associate professor

81 publications, 1 920 citations, 1 review

h-index: 24

A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

Research interests

Chemoinformatics

Physical Chemistry

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GOST |

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GOST Copy

Edgar S. J. et al. Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures // Journal of Molecular Graphics and Modelling. 2000. Vol. 18. No. 4-5. pp. 343-357.

GOST all authors (up to 50) Copy

Edgar S. J., Holliday J. D., Willett P. Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures // Journal of Molecular Graphics and Modelling. 2000. Vol. 18. No. 4-5. pp. 343-357.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/S1093-3263(00)00061-9

UR - https://doi.org/10.1016/S1093-3263(00)00061-9

TI - Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

T2 - Journal of Molecular Graphics and Modelling

AU - Edgar, Sarah J

AU - Holliday, John D

AU - Willett, Peter

PY - 2000

DA - 2000/01/01

PB - Elsevier

SP - 343-357

IS - 4-5

VL - 18

PMID - 11143554

SN - 1093-3263

SN - 1873-4243

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2000_Edgar,

author = {Sarah J Edgar and John D Holliday and Peter Willett},

title = {Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures},

journal = {Journal of Molecular Graphics and Modelling},

year = {2000},

volume = {18},

publisher = {Elsevier},

month = {jan},

url = {https://doi.org/10.1016/S1093-3263(00)00061-9},

number = {4-5},

pages = {343--357},

doi = {10.1016/S1093-3263(00)00061-9}

}

MLA

Cite this

MLA Copy

Edgar, Sarah J., et al. “Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures.” Journal of Molecular Graphics and Modelling, vol. 18, no. 4-5, Jan. 2000, pp. 343-357. https://doi.org/10.1016/S1093-3263(00)00061-9.

Publisher

Elsevier

Journal

Journal of Molecular Graphics and Modelling

scimago Q2

wos Q1

SJR

0.482

CiteScore

5.9

Impact factor

3.0

ISSN

10933263 (Print)

18734243 (Electronic)