Prediction performance on DrugBank database with different Cutoff values of AD probability.

Property	COF	NCa		The performance of Inside-AD compounds
		Total	Inside-AD	MCC	AUC	SE	SP	OA	Kappa
CacoPb	0.5	652	634	0.6956	0.8237	0.6621	0.9853	0.8360	0.6624
	0.6	652	599	0.7154	0.8359	0.6873	0.9846	0.8481	0.6871
	0.7	652	450	0.7788	0.8716	0.7590	0.9843	0.8867	0.7631
	0.8	652	242	0.8680	0.9172	0.8409	0.9935	0.9380	0.8617
	0.9	652	40	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
HIA	0.5	1398	1347	0.6118	0.9015	0.9225	0.8805	0.8849	0.5683
	0.6	1398	1187	0.6314	0.9040	0.9083	0.8997	0.9006	0.5963
	0.7	1398	820	0.7293	0.9235	0.9070	0.9401	0.9366	0.7149
	0.8	1398	407	0.8176	0.9373	0.9048	0.9699	0.9631	0.8146
	0.9	1398	86	0.8622	0.9311	0.8750	0.9872	0.9767	0.8622
OBb	0.5	1307	1210	0.3384	0.7252	0.9261	0.5243	0.5917	0.2355
	0.6	1307	1036	0.3573	0.7369	0.9209	0.5530	0.6158	0.2590
	0.7	1307	667	0.4042	0.7596	0.9355	0.5838	0.6492	0.3094
	0.8	1307	291	0.5245	0.7925	0.9136	0.6714	0.7388	0.4737
	0.9	1307	33	0.5164	0.7727	0.8182	0.7273	0.7576	0.5000
PS	0.5	814	776	0.7358	0.8868	0.9221	0.8515	0.8737	0.7254
	0.6	814	737	0.7482	0.8959	0.9430	0.8487	0.8779	0.7348
	0.7	814	520	0.7355	0.8914	0.9430	0.8398	0.8712	0.7199
	0.8	814	241	0.6447	0.8694	0.9259	0.8128	0.8382	0.6135
	0.9	814	65	0.3898	0.7639	0.7778	0.7500	0.7538	0.3384
PI	0.5	974	919	0.6322	0.7329	0.4699	0.9960	0.9010	0.5821
	0.6	974	885	0.6476	0.7432	0.4906	0.9959	0.9051	0.6017
	0.7	974	708	0.7315	0.8011	0.6071	0.9950	0.9336	0.7072
	0.8	974	319	0.8429	0.8958	0.8033	0.9884	0.9530	0.8389
	0.9	974	55	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000

^aThe number of compounds.

^bClassification cutoff values of these properties in DrugBank database are different from ours.