Similarity and dissimilarity methods for processing chemical structure databases

Authors
Gillet, VJ Wild, DJ Willett, P Bradshaw, J
Citation
Vj. Gillet et al., Similarity and dissimilarity methods for processing chemical structure databases, COMPUTER J, 41(8), 1998, pp. 547-558
Citations number
71
Categorie Soggetti
Computer Science & Engineering
Journal title
COMPUTER JOURNAL
ISSN journal
00104620 → ACNP
Volume
41
Issue
8
Year of publication
1998
Pages
547 - 558
Database
ISI
SICI code
0010-4620(1998)41:8<547:SADMFP>2.0.ZU;2-3
Abstract
This paper reviews measures of similarity and dissimilarity between pairs o f chemical molecules and the use of such measures for processing chemical d atabases. The applications discussed include similarity searching, database clustering and diversity analysis, focusing upon measures that are based o n fragment bit-string occurrence data. The paper then discusses recent work on the calculation of similarity by aligning molecular fields and on the s election of structurally diverse subsets of chemical databases.