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 2 RF and SOHN trained with ChEMBL data against the Merck test data

Statistical models (public)	ACC	BA	SENS	SPEC	PPV	NPV	MCC	KAPPA
RF_ChEMBL	0.74	0.57	0.26	0.88	0.37	0.81	0.16	0.15
SOHN_ChEMBL	0.73	0.66	0.54	0.78	0.42	0.86	0.30	0.29

ISSN: 1758-2946