A scalable algorithm for molecular property estimation in high dimensional scaffold-based libraries

DOI10.1007/S10910-012-0005-YMaRDI QIDQ445411zbMATH OpenOpenAlexFDO

Authors Sofia Izmailov, Genyuan Li, Herschel Rabitz, Xiao-Jiang Feng

Publication date 24 August 2012

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

Full work available at URL https://doi.org/10.1007/s10910-012-0005-y

zbMATH Keywords

QSARHDMRProperty predictionSubstituent reordering

Mathematics Subject Classification ID

Linear regression; mixed models (62J05) Ridge regression; shrinkage estimators (Lasso) (62J07) Applications of statistics to physics (62P35)

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Cites work

• scientific article; zbMATH DE number 193125 (Why is no real title available?)
• scientific article; zbMATH DE number 3537179 (Why is no real title available?)
• Flexible smoothing with B-splines and penalties. With comments and a rejoinder by the authors

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• Molecular discovery by optimal sequential search

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• JSci

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