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The model was validated extensively using different validation metrics to check the robustness and predictivity of the model for regulatory acceptance and enhancing confidence in QSPR predictions.
appropriate measures of goodness-of-fit, robustness and predictivity.
The OECD guidelines emphasize appropriate measures of goodness-of-fit, robustness and predictivity of QSAR models.
appropriate measures of goodness-of-fit, robustness and predictivity; 5. a mechanistic interpretation, if possible.' . a defined endpoint; an unambiguous algorithm; a defined domain of applicability; appropriate measures of goodness-of-fit, robustness and predictivity; a mechanistic interpretation, if possible.'.
Goodness-of-fit, robustness, and predictivity were evaluated using internal fivefold cross-validation (CV) and external test set techniques [51, 61, 62].
The question of scientific validity present in REACH is related to the fourth OECD principle, which addresses the measurements of goodness-of-fit, robustness, and predictivity.
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This shows the robustness, reliability and predictivity of the model.
Besides the robustness, reliability and predictivity, the gene set building the classifier should consist of a manageable number of genes measurable in a standard method (e.g. Taqman) to allow broad acceptance.
(iv) The validity and predictivity principle is considered to be one of the most important stages of QSAR analysis.
The proposed model, calculated on a limited subset of compounds selected by a D-optimal experimental design and checked for reliability and robustness, has good predictivity, verified by internal (QLMO2=89.6%) and "external" validation (QEXT2=95.7%).
Model validation was also performed to check the stability and predictivity of the presented models, and the results showed that both models were valid and predictive.
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