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