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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Main Authors: Kurt Varmuza, Peter Filzmoser, Matthias Dehmer
Format: Artigo
Jezik:Inglês
Izdano: Elsevier 2013-02-01
Serija:Computational and Structural Biotechnology Journal
Teme:
molecular descriptors
PLS
variable selection
cross validation
software R
Online dostop:http://journals.sfu.ca/rncsb/index.php/csbj/article/view/csbj.201302007
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