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Table 7 External performance of the continuous integrated model for predicting single point logLD50 (mmol/kg)

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

R2

MAE

RMSE

#AD

%AD

PF

0.632

0.397

0.549

2152

0.992

0.25

0.646

0.390

0.535

2085

0.961

0.50

0.675

0.373

0.512

1900

0.876

0.75

0.716

0.348

0.477

1474

0.680

1.00

  1. The R2, the mean absolute error (MAE), the root-mean squared error (RMSE), the number (#AD) and the percentage (%AD) of predictions in AD are reported, with respect to the PF threshold for defining predictions in AD
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Journal of Cheminformatics

ISSN: 1758-2946

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