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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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