Table 5.

Performance of the best Bayesian classifiers for the PubChem bioassay test set of hERG blockage using the percentage of 20% or 30% as the threshold

			Training set										Test set
thresholds	model	Fingerprints	TP	FN	FP	TN	SE	SP	PRE1	PRE2	GA	C	TP	FN	FP	TN	SE	SP	PRE1	PRE2	GA	C
Percentage of 20%
1µm	BC-25	LPFC_8	117	17	36	550	0.873	0.939	0.765	0.970	0.926	0.772	32	218	53	1650	0.128	0.969	0.376	0.883	0.861	0.159
5µm	BC-20	FCFP_8	180	44	76	419	0.804	0.846	0.703	0.905	0.833	0.629	87	163	231	1472	0.348	0.864	0.274	0.900	0.798	0.192
10µm	BC-26	FCFP_6	247	32	125	315	0.885	0.716	0.664	0.908	0.782	0.586	135	115	456	1247	0.540	0.732	0.228	0.916	0.708	0.198
20µm	BC-27	FCFP_8	281	40	73	320	0.875	0.814	0.794	0.889	0.842	0.686	124	126	393	1310	0.496	0.769	0.240	0.912	0.734	0.201
30µm	BC-28	ECFP_8	281	63	63	306	0.817	0.829	0.817	0.829	0.823	0.646	115	135	389	1314	0.460	0.772	0.228	0.907	0.732	0.177
40µm	BC-29	LCFP_4	292	72	58	301	0.802	0.838	0.834	0.807	0.820	0.641	92	158	307	1396	0.368	0.820	0.231	0.898	0.762	0.156
Percentage of 30%
1µm	BC-25	LPFC_8	117	17	36	550	0.873	0.939	0.765	0.970	0.926	0.772	42	518	43	1350	0.075	0.969	0.494	0.723	0.713	0.098
5µm	BC-20	FCFP_8	180	44	76	419	0.804	0.846	0.703	0.905	0.833	0.629	149	411	169	1224	0.266	0.879	0.469	0.749	0.703	0.177
10µm	BC-26	FCFP_6	247	32	125	315	0.885	0.716	0.664	0.908	0.782	0.586	254	306	337	1056	0.454	0.758	0.430	0.775	0.671	0.208
20µm	BC-27	FCFP_8	281	40	73	320	0.875	0.814	0.794	0.889	0.842	0.686	331	229	288	1105	0.591	0.793	0.535	0.828	0.735	0.374
30µm	BC-28	ECFP_8	281	63	63	306	0.817	0.829	0.817	0.829	0.823	0.646	345	215	289	1104	0.616	0.793	0.544	0.837	0.742	0.395
40µm	BC-29	LCFP_4	292	72	58	301	0.802	0.838	0.834	0.807	0.820	0.641	178	382	221	1172	0.318	0.841	0.446	0.754	0.691	0.179