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

@inproceedings{Varmuza2013MultivariateLQ,
  title={Multivariate linear QSPR/QSAR models: Rigorous evaluation of variable selection for PLS},
  author={Kurt Varmuza and Peter Filzmoser and Matthias M Dehmer},
  booktitle={Computational and structural biotechnology journal},
  year={2013}
}
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 validation (rdCV). A demonstration example is worked out for QSPR models that predict gas chromatographic retention indices (values between 197 and 504 units) of 209 polycyclic aromatic compounds (PAC) from… CONTINUE READING