Multivariate linear QSPR/QSAR models: Rigorous evaluation of variable selection for PLS

Basic chemometric methods for making empirical regression models for QSPR/QSAR are briefly described from a user's point of view. Emphasis is given to PLS regression, simple variable selection and a careful and cautious evaluation of the performance of PLS models by repeated double cross valida...

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Detalles Bibliográficos
Autores principales: Varmuza, Kurt, Filzmoser, Peter, Dehmer, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology (RNCSB) Organization 2013
Materias:
Mini Reviews
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3962078/
https://www.ncbi.nlm.nih.gov/pubmed/24688700
http://dx.doi.org/10.5936/csbj.201302007

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3962078/
https://www.ncbi.nlm.nih.gov/pubmed/24688700
http://dx.doi.org/10.5936/csbj.201302007

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