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Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation
BACKGROUND: Generally, QSAR modelling requires both model selection and validation since there is no a priori knowledge about the optimal QSAR model. Prediction errors (PE) are frequently used to select and to assess the models under study. Reliable estimation of prediction errors is challenging – e...
Guardat en:
| Publicat a: | J Cheminform |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Springer International Publishing
2014
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4260165/ https://ncbi.nlm.nih.gov/pubmed/25506400 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-014-0047-1 |
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