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

DOI10.1007/S10910-006-9118-5zbMATH Open1104.68600OpenAlexW2054252684WikidataQ57692942 ScholiaQ57692942MaRDI QIDQ862867FDOQ862867

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

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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)

Cites Work

• Title not available (Why is that?)
• Efficient implementation of high dimensional model representations
• Title not available (Why is that?)

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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