Table 4.

Performance of the Bayesian classifiers for the WOMBAT-PK test set

			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
1µm	BC-19	ECFC_8	106	28	54	532	0.791	0.908	0.663	0.950	0.886	0.654	13	6	7	40	0.684	0.851	0.650	0.870	0.803	0.527
5µm	BC-20	FCFP_8	180	44	76	419	0.804	0.846	0.703	0.905	0.833	0.629	31	1	19	15	0.969	0.441	0.620	0.938	0.697	0.478
10µm	BC-21	LCFC_6	240	39	101	339	0.860	0.770	0.704	0.897	0.805	0.615	42	3	10	11	0.933	0.524	0.808	0.786	0.803	0.521
20µm	BC-22	LCFC_4	278	43	79	314	0.866	0.799	0.779	0.880	0.829	0.662	46	1	9	10	0.979	0.526	0.836	0.909	0.848	0.614
30µm	BC-23	ECFC_4	279	65	48	321	0.811	0.870	0.853	0.832	0.842	0.683	52	1	6	7	0.981	0.538	0.897	0.875	0.894	0.633
40µm	BC-24	ECFC_4	289	75	40	319	0.794	0.889	0.878	0.810	0.841	0.685	51	4	3	8	0.927	0.727	0.944	0.667	0.894	0.632