Unsupervised Classification of Chemical Compounds

DOI10.1111/1467-9876.00146MaRDI QIDQ4237986zbMATH OpenOpenAlexFDO

Authors P. Guttiérrez Toscano, F. H. C. Marriott

Publication date 11 October 1999

Published in Journal of the Royal Statistical Society Series C: Applied Statistics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1111/1467-9876.00146

zbMATH Keywords

chemical fingerprintcluster analysismetric scalingRand index

Mathematics Subject Classification ID

Classification and discrimination; cluster analysis (statistical aspects) (62H30) Survival analysis and censored data (62N99) Applications of statistics (62P99) Biochemistry, molecular biology (92C40) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited in

(3)

• A permutational-splitting sample procedure to quantify expert opinion on clusters of chemical compounds using high-dimensional data
• CLASSIFICATION OF CHEMICAL COMPOUNDS BASED ON THE CORRELATION BETWEEN IN VITRO GENE EXPRESSION PROFILES
• Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces

Describes a project that uses

Uses Software

• mclust

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