HobPre: accurate prediction of human oral bioavailability for small molecules

Table 7 Performance of the RF models on the two test sets when the cutoff is 20%

Data set	Model	SE	SP	ACC	AUC	MCC	F1-score
Test set 1 (287)	Model 1	0.370	0.869	0.742	0.736	0.264	0.824
	Model 2	0.479	0.864	0.767	0.767	0.360	0.847
	Model 3	0.452	0.893	0.780	0.771	0.379	0.858
	Model 4	0.452	0.856	0.746	0.759	0.308	0.832
	Model 5	0.493	0.855	0.763	0.789	0.359	0.833
	Consensus model	0.493	0.925	0.815	0.801	0.473	0.882
Test set 2 (133)	Model 1	0.8	0.891	0.887	0.973	0.384	0.938
	Model 2	1	0.859	0.865	0.978	0.432	0.924
	Model 3	0.8	0.883	0.880	0.939	0.371	0.933
	Model 4	1	0.914	0.917	0.955	0.534	0.955
	Model 5	1	0.898	0.902	0.973	0.499	0.946
	Consensus model	1	0.906	0.910	0.981	0.516	0.951

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

ISSN: 1758-2946