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Table 9 External performance of the continuous integrated model for separate PFs

From: SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

R2

MAE

RMSE

#

%

%AE ≥ 1

PF

0.265

0.620

0.865

67

0.031

0.209

0.25

0.391

0.568

0.736

185

0.085

0.151

0.50

0.540

0.458

0.616

426

0.196

0.085

0.75

0.716

0.348

0.477

1474

0.680

0.043

1.00

  1. The R2, the mean absolute error (MAE), the root-mean squared error (RMSE), the number (#) and the percentage (%) of predictions with a given prediction fraction (PF) are reported. In addition, the percentage of samples with a given PF value and an absolute error in prediction equal to or greater than 1.00 log unit with respect of the total number of samples with the same PF (%AE ≥ 1) are reported