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 6 Combining the statistical model RF with the expert system Derek Nexus

RF + Derek Nexus	ACC	BA	SENS	SPEC	PPV	NPV	MCC	KAPPA
Pure statistical (RF)	0.82	0.73	0.57	0.89	0.61	0.88	0.48	0.47
Confidence < 0.6	0.83	0.73	0.56	0.90	0.62	0.88	0.48	0.47
Confidence < 0.7	0.83	0.73	0.54	0.92	0.64	0.88	0.49	0.49
Confidence < 0.8	0.82	0.72	0.53	0.90	0.61	0.87	0.45	0.45
Confidence < 0.9	0.78	0.67	0.47	0.86	0.49	0.85	0.34	0.34
Pure expert (Derek Nexus)	0.75	0.64	0.43	0.80	0.40	0.84	0.27	0.27

ISSN: 1758-2946