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

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

ISSN: 1880-7062