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Table 1 Comparison of the predictive performance of QSAR tools for in-house aromatic amines

From: A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines

  Derek Nexus GT_EXPERT GT1_BMUT Leadscope Model Applier ΔΔE
Accuracy 57.6% 44.7% 57.6% 50.0% 69.4%
Sensitivity 35.3% 39.2% 62.5% 43.2% 74.5%
Specificity 91.2% 52.9% 50.0% 61.5% 61.8%
Positive prediction value 85.7% 55.6% 65.8% 65.5% 74.5%
Negative prediction value 48.4% 36.7% 46.4% 39.0% 61.8%
Matthews correlation coefficient 0.3 −0.1 0.1 0.0 0.4
Coverage 100% 100% 77.6% 82.3% 100%
Inconclusive N/A N/A 22.4% 10.6% N/A
Out of domain N/A N/A N/A 7.1% N/A
  1. QSAR Quantitative structure–activity relationship, N/A Not applicable