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Their external accuracy was high (Q2ext = 0.73 for 63% of external compounds inside the applicability domain).
The external accuracy of the models was found to be as high as 82% or 92%, depending on the model.
This is referred to as the external accuracy assessment.
The RMS crossover differences after adjustment are merely a bit larger than the RMS radial differences for the external accuracy, as shown in Table 1.
This result further confirms our accuracy estimates when those sites with significant radial differences are ignored in our external accuracy assessment.
A bias correction of +150 m has been added to the interpolated radii of Chang'E-1 'E-1re conducting the external accuracy assessment.
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We varied the risk adjuster accuracy by adding random error to each patient's baseline risk, and quantified its accuracy by calculating the risk adjuster AUROC for predicting death in the sample (these AUROCs represent in-sample accuracies, not external accuracies).
It is these discordant pathways that, when used as a feature, dropped the external validation accuracy and caused the observed fluctuation of accuracies shown in Figure 3.
The external prediction accuracy for binary models was as high as 91 96%; for continuous models the mean coefficient R2 for regression between predicted versus observed values was 0.76 0.79.
Fig. 1 Boxplot graphic for the external predictive accuracy achieved by each QSAR methodology considered in this manuscript.
Fig. 2 Boxplot graphic for the external predictive accuracy achieved by the QSAR models reported in this manuscript (see Table 6) and fitted using structures generated by CORINA software, over the corresponding test sets optimized by five different toolkits.
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