SAR and QSAR modeling of a large collection of LD 50 rat acute oral toxicity data

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

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

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

ISSN: 1758-2946