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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...

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Bibliografiske detaljer
Udgivet i:J Cheminform
Main Authors: Baumann, Désirée, Baumann, Knut
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2014
Fag:
Online adgang: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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