Clustering of Large Databases of Compounds:  Using the MDL “Keys” as Structural Descriptors

An analysis of chemical structures from several commercially available libraries of compounds is presented with a view of acquiring compounds for screening. The Jarvis−Patrick clustering method has been applied, using the MDL “keys” as structural descriptors. The nature of the MDL keys is examined i...

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Bibliographic Details
Published inJournal of Chemical Information and Computer Sciences Vol. 37; no. 3; pp. 443 - 448
Main Authors McGregor, Malcolm J, Pallai, Peter V
Format Journal Article
LanguageEnglish
Published American Chemical Society 01.05.1997
Subjects
Chemical structures
Clustering
Computerized information storage and retrieval
Jarvis-Patrick clustering method
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Summary:An analysis of chemical structures from several commercially available libraries of compounds is presented with a view of acquiring compounds for screening. The Jarvis−Patrick clustering method has been applied, using the MDL “keys” as structural descriptors. The nature of the MDL keys is examined in this context, some features of the clustering algorithm are discussed, and clustering statistics are presented.
Bibliography:istex:FADF247383DB9AC5C8D985B85744A703F7217C62
ark:/67375/TPS-ZSXFWCQ3-M
Abstract published in Advance ACS Abstracts, May 1, 1997.
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0095-2338
1549-960X
1520-5142
DOI:10.1021/ci960151e