A method for clustering and screening of long-dimensional chemical data based on fingerprints and similarity measurements

DOI10.1007/S10910-006-9118-5MaRDI QIDQ862867zbMATH OpenOpenAlexWikidataFDO

Authors Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto, Manuel Urbano-Cuadrado

Publication date 24 January 2007

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-006-9118-5

zbMATH Keywords

clusteringscreeningfingerprintssimilarity calculationdata preparation

Mathematics Subject Classification ID

Classification and discrimination; cluster analysis (statistical aspects) (62H30) Pattern recognition, speech recognition (68T10) Multivariable systems, multidimensional control systems (93C35)

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Cites work

• scientific article; zbMATH DE number 3708465 (Why is no real title available?)
• scientific article; zbMATH DE number 2118472 (Why is no real title available?)
• Efficient implementation of high dimensional model representations

Cited in

(3)

• Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces
• An efficient algorithm for chemical fingerprinting
• Spectra-based multivalued fingerprints as predictive vectors for partial least squares regression processes

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