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 7 Combining the statistical model SOHN with the expert system Derek Nexus

SOHN + Derek Nexus	ACC	BA	SENS	SPEC	PPV	NPV	MCC	KAPPA
Pure statistical (SOHN)	0.82	0.75	0.63	0.87	0.59	0.89	0.49	0.48
Confidence < 0.6	0.83	0.75	0.60	0.90	0.63	0.89	0.51	0.51
Confidence < 0.7	0.84	0.75	0.59	0.91	0.64	0.89	0.51	0.51
Confidence < 0.8	0.83	0.71	0.49	0.93	0.67	0.86	0.47	0.46
Confidence < 0.9	0.81	0.69	0.47	0.91	0.60	0.86	0.42	0.41
Pure expert (Derek Nexus)	0.75	0.64	0.43	0.80	0.40	0.84	0.27	0.27

ISSN: 1758-2946