MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS

MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS

Show other versions (1)

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...

Full description

Bibliographic Details
Main Authors: Kurt Varmuza, Peter Filzmoser, Matthias Dehmer
Format: Article
Language:English
Published: Elsevier 2013-02-01
Series:Computational and Structural Biotechnology Journal
Subjects:
molecular descriptors
PLS
variable selection
cross validation
software R
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037014600350

Internet

http://www.sciencedirect.com/science/article/pii/S2001037014600350

Similar Items