Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

By Nicola Chirico, Paola Gramatica. Journal of Chemical Information and Modeling, 2011

710 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Environmental Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/6176a23349026eb21238ff12ca8be6a7c2245e75

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In Computational Theory and Mathematics

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In Environmental Chemistry

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In Materials Chemistry

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Citations in the corpus

• Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation (2014, positive): “How does the prediction error obtained in the outer loop of cross-validation relate to external validation? The concept of external validation is based on the insight that independent test data are required to assess the generalization performance of a model since prediction of unseen data is the mo”