Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting

Table 5 Combining public and private data for the SOHN model

Public + private (SOHN)	ACC	BA	SENS	SPEC	PPV	NPV	MCC	KAPPA
5:0 (100% public)	0.73	0.66	0.54	0.78	0.42	0.86	0.30	0.29
5.1	0.84	0.78	0.67	0.88	0.62	0.90	0.54	0.53
5:2	0.83	0.78	0.69	0.87	0.60	0.91	0.53	0.53
5:3	0.83	0.76	0.64	0.86	0.61	0.90	0.51	0.51
5:4	0.81	0.73	0.59	0.87	0.57	0.88	0.46	0.45
5:5	0.83	0.74	0.59	0.89	0.61	0.88	0.49	0.48
4:5	0.83	0.76	0.64	0.88	0.60	0.90	0.51	0.51
3:5	0.83	0.76	0.64	0.88	0.60	0.90	0.51	0.51
2:5	0.93	0.76	0.63	0.89	0.62	0.89	0.52	0.52
1:5	0.84	0.77	0.64	0.89	0.64	0.90	0.53	0.53
0:5 (100% private)	0.82	0.75	0.63	0.87	0.59	0.89	0.49	0.48

ISSN: 1758-2946