HobPre: accurate prediction of human oral bioavailability for small molecules

Table 3 Performance of the RF models on the two test sets when the cutoff is 50%

Data set	Model	SE	SP	ACC	AUC	MCC	F1-score
Test set 1	Model 1	0.779	0.732	0.752	0.819	0.505	0.774
	Model 2	0.746	0.786	0.769	0.826	0.529	0.798
	Model 3	0.713	0.750	0.734	0.790	0.460	0.766
	Model 4	0.745	0.732	0.738	0.801	0.473	0.764
	Model 5	0.713	0.768	0.745	0.813	0.479	0.777
	Consensus model	0.787	0.797	0.793	0.830	0.580	0.817
Test set 2	Model 1	0.673	0.899	0.816	0.839	0.596	0.860
	Model 2	0.673	0.876	0.801	0.880	0.565	0.848
	Model 3	0.577	0.854	0.752	0.840	0.452	0.813
	Model 4	0.692	0.865	0.801	0.857	0.568	0.846
	Model 5	0.673	0.831	0.773	0.862	0.509	0.822
	Consensus model	0.692	0.899	0.823	0.872	0.612	0.865

Bold numbers refer to the maximum value (optimum value) obtained from the corresponding evaluation index

ISSN: 1758-2946