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Table 7 Averages and ranges of the performance metrics of QSAR tools in the Ames/QSAR challenge project

From: An assessment of mutagenicity of chemical substances by (quantitative) structure–activity relationship

Performance metric Phase I Phase II Phase III
Sensitivity (%) 56.7 (38.6–70.0) 58.0 (41.6–72.1) 57.1 (31.7–67.6)
Specificity (%) 77.7 (62.5–91.5) 84.2 (64.9–92.8) 79.9 (60.7–93.0)
Accuracy (%) 74.7 (63.6–83.9) 80.3 (65.8–87.7) 76.7 (68.0–87.3)
Balanced Accuracy (%) 67.2 (62.1–72.5) 71.1 (64.0–78.9) 68.5 (62.0–74.4)
Positive Prediction Value (%) 31.2 (24.8–43.1) 41.2 (27.4–56.3) 34.8 (21.1–51.0)
Negative Prediction Value (%) 91.5 (89.4–92.5) 91.9 (88.1–94.2) 92.0 (89.1–93.6)
MCC 0.28 (0.20–0.39) 0.37 (0.25–0.50) 0.31 (0.17–0.44)
Coverage (%) 91.4 (57.7–100) 89.1 (22.7–100) 92.3 (74.5–100)