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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Research Network of Computational and Structural Biotechnology (RNCSB) Organization
2013
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| Materias: | |
| 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 |