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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...
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| Main Authors: | , , |
|---|---|
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Research Network of Computational and Structural Biotechnology (RNCSB) Organization
2013
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3962078/ https://ncbi.nlm.nih.gov/pubmed/24688700 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.5936/csbj.201302007 |
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