. Author manuscript; available in PMC: 2013 Apr 2.

Published in final edited form as: Mol Pharm. 2012 Mar 16;9(4):996–1010. doi: 10.1021/mp300023x

Table 1.

The performance of the Bayesian classifiers for the training and test sets based on different thresholds

			Training										Test

Thresholds	Model	Fingerprints	TP	FN	FP	TN	SE	SP	PRE1	PRE2	GA	C	TP	FN	FP	TN	SE	SP	PRE1	PRE2	GA	C
1µm	BC-1	LPFC_8	91	16	35	458	0.850	0.929	0.722	0.966	0.915	0.733	23	4	10	83	0.852	0.892	0.697	0.954	0.883	0.696
	BC-2	ECFP_4	81	26	46	447	0.757	0.907	0.638	0.945	0.880	0.622	25	2	16	77	0.926	0.828	0.610	0.975	0.850	0.664
	BC-3	EPFC_8	94	13	62	431	0.879	0.874	0.603	0.971	0.875	0.657	23	4	14	79	0.852	0.849	0.622	0.952	0.850	0.634

5µm	BC-4	FCFP_8	135	47	59	358	0.742	0.859	0.696	0.884	0.823	0.590	39	3	10	68	0.929	0.872	0.796	0.958	0.892	0.777
	BC-5	LCFC_6	148	34	70	347	0.813	0.832	0.679	0.911	0.826	0.617	40	2	15	63	0.952	0.808	0.727	0.969	0.858	0.728
	BC-6	SEFP_4	144	38	64	353	0.791	0.847	0.692	0.903	0.830	0.616	35	7	10	68	0.833	0.872	0.778	0.907	0.858	0.695

10µm	BC-7	FCFP_6	191	34	101	273	0.849	0.730	0.654	0.889	0.775	0.561	48	6	13	53	0.889	0.803	0.787	0.898	0.842	0.689
	BC-8	LCFP_8	167	58	72	302	0.742	0.807	0.699	0.839	0.783	0.544	45	9	11	55	0.833	0.833	0.804	0.859	0.833	0.665
	BC-9	FCFC_6	193	32	90	284	0.858	0.759	0.682	0.899	0.796	0.599	37	5	13	65	0.881	0.833	0.740	0.929	0.850	0.691

20µm	BC-10	FCFP_8	229	35	66	264	0.867	0.800	0.776	0.883	0.830	0.663	49	8	11	52	0.860	0.825	0.817	0.867	0.842	0.684
	BC-11	LCFP_6	240	24	84	246	0.909	0.745	0.741	0.911	0.818	0.653	53	4	15	48	0.930	0.762	0.779	0.923	0.842	0.697
	BC-12	FCFP_4	220	44	59	271	0.833	0.821	0.789	0.860	0.827	0.652	48	9	11	52	0.842	0.825	0.814	0.852	0.833	0.667

30µm	BC-13	ECFP_8	242	41	49	261	0.855	0.842	0.832	0.864	0.848	0.696	53	8	10	49	0.869	0.831	0.841	0.860	0.850	0.700
	BC-14	LCFP_6	249	34	65	245	0.880	0.790	0.793	0.878	0.833	0.671	55	6	12	47	0.902	0.797	0.821	0.887	0.850	0.703
	BC-15	FCFP_6	248	35	61	249	0.876	0.803	0.803	0.877	0.838	0.679	53	8	11	48	0.869	0.814	0.828	0.857	0.842	0.684

40µm	BC-16	LCFP_4	254	49	65	235	0.838	0.783	0.796	0.827	0.811	0.623	54	7	12	47	0.885	0.797	0.818	0.870	0.842	0.685
	BC-17	LCFC_4	260	43	60	240	0.858	0.800	0.813	0.848	0.829	0.659	53	8	12	47	0.869	0.797	0.815	0.855	0.833	0.668
	BC-18	ECFC_8	233	70	29	271	0.769	0.903	0.889	0.795	0.836	0.678	48	13	8	51	0.787	0.864	0.857	0.797	0.825	0.653