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Table 1 Comparisons of the "earliness" of different metrics to detect early recognitions for different number of actives (n = 5, 10, 20, 100).

From: A statistical framework to evaluate virtual screening

Metric 1 Metric 2 10% 20% 30% 40% 50% 60% 70% 80% 90% 100%
n = 5
pROC AU-ROC 0.80 0.80 0.70 0.70 0.70 0.56 0.42 0.42 0.42 0.32
BEDROC AU-ROC 0.86 0.86 0.72 0.72 0.72 0.46 0.28 0.28 0.28 0.18
SLR AU-ROC 0.79 0.79 0.72 0.72 0.72 0.58 0.43 0.43 0.43 0.32
SLR pROC 0.52 0.52 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.52
SLR BEDROC 0.44 0.44 0.47 0.47 0.47 0.61 0.66 0.66 0.66 0.67
pROC BEDROC 0.46 0.46 0.48 0.48 0.48 0.60 0.65 0.65 0.65 0.67
n = 10
pROC AU-ROC 0.78 0.77 0.73 0.67 0.61 0.52 0.46 0.40 0.35 0.32
BEDROC AU-ROC 0.81 0.87 0.76 0.62 0.49 0.38 0.30 0.23 0.20 0.18
SLR AU-ROC 0.76 0.76 0.73 0.67 0.61 0.54 0.47 0.41 0.36 0.33
SLR pROC 0.54 0.52 0.54 0.54 0.55 0.54 0.54 0.54 0.54 0.54
SLR BEDROC 0.50 0.35 0.45 0.54 0.61 0.66 0.67 0.69 0.70 0.70
pROC BEDROC 0.51 0.37 0.45 0.55 0.61 0.65 0.68 0.69 0.69 0.69
n = 20
pROC AU-ROC 0.77 0.75 0.71 0.66 0.58 0.52 0.45 0.39 0.35 0.33
BEDROC AU-ROC 0.85 0.84 0.71 0.57 0.44 0.34 0.26 0.21 0.18 0.17
SLR AU-ROC 0.77 0.75 0.71 0.66 0.60 0.54 0.47 0.41 0.36 0.34
SLR pROC 0.51 0.52 0.53 0.53 0.53 0.53 0.53 0.53 0.53 0.53
SLR BEDROC 0.40 0.38 0.50 0.58 0.65 0.69 0.71 0.72 0.72 0.72
pROC BEDROC 0.41 0.38 0.48 0.58 0.63 0.66 0.69 0.70 0.70 0.70
n = 100
pROC AU-ROC 0.75 0.73 0.67 0.61 0.54 0.48 0.42 0.38 0.35 0.34
BEDROC AU-ROC 0.87 0.79 0.62 0.47 0.36 0.28 0.22 0.19 0.17 0.16
SLR AU-ROC 0.75 0.72 0.68 0.62 0.56 0.50 0.44 0.39 0.36 0.35
SLR pROC 0.55 0.55 0.56 0.56 0.56 0.57 0.57 0.58 0.58 0.58
SLR BEDROC 0.32 0.42 0.56 0.64 0.69 0.72 0.74 0.74 0.74 0.74
pROCa BEDROC 0.34 0.43 0.56 0.63 0.68 0.70 0.72 0.73 0.72 0.72
  1. The top early recognitions are represented as percentages.