On the optimal selection of principal components in QSPR studies

DOI10.1023/A:1011018900360zbMath1022.92043OpenAlexW201467409MaRDI QIDQ5934343

Emili Besalú, Leonel Vera

Publication date: 19 June 2001

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

Full work available at URL: https://doi.org/10.1023/a:1011018900360

zbMATH Keywords

cross-validationmost predictive variable methodQSARquantum similaritysorting principal components

Mathematics Subject Classification ID

Factor analysis and principal components; correspondence analysis (62H25) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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