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

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

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