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

DOI10.1007/s10910-012-0005-yzbMath1314.62288OpenAlexW1968208779MaRDI QIDQ445411

Herschel Rabitz, Genyuan Li, Sofia Izmailov, 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

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

Uses Software

• JSci

Cites Work

• Flexible smoothing with \(B\)-splines and penalties. With comments and a rejoinder by the authors
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