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Table 2 Performance measures. Percentage of actives recalled in the top 1% and top 5% of the ranked validation sets, precision of predicted positives, area under the Receiver Operating Characteristic curve, F-measure and the Matthews Correlation Coefficient. All results are calculated over ten different runs and are based on the validation sets.

From: A novel hybrid ultrafast shape descriptor method for use in virtual screening

  Descriptor P2 S1 S2 S3 S4 S5 S6 S7 S8 S9 Average
Recall 1% Hybrid 100.00 76.36 90.29 94.73 85.86 57.60 91.74 88.96 40.92 55.00 78.15
  MACCS 96.17 50.83 51.03 43.08 82.49 63.96 90.50 80.41 41.88 0.00 60.04
  USR 34.58 70.91 51.03 43.08 46.98 13.28 32.39 25.00 8.76 6.67 33.27
  UF4 42.88 70.00 62.94 52.53 54.05 16.72 30.80 27.87 8.40 16.67 38.29
  UF5 69.06 41.45 32.17 25.59 15.78 4.07 12.34 21.05 3.22 0.00 22.47
Recall 5% Hybrid 100.00 85.45 95.44 97.47 95.82 78.12 96.37 93.13 69.80 63.33 87.49
  MACCS 96.67 59.17 76.47 59.45 93.27 80.40 94.63 85.92 65.64 4.17 71.58
  USR 61.19 80.91 76.47 59.45 69.87 32.72 54.88 45.42 28.56 23.33 53.28
  UF4 73.39 77.27 83.82 65.82 74.01 38.76 53.98 42.19 29.04 41.67 58.00
  UF5 84.21 49.35 48.20 34.93 24.55 11.39 22.41 38.30 11.39 3.75 32.85
Precision Hybrid 0.94 0.80 0.91 0.80 0.79 0.62 0.90 0.78 0.58 0.42 0.75
  MACCS 0.93 0.07 0.87 0.77 0.67 0.62 0.89 0.71 0.53 0.00 0.61
  USR 0.12 0.55 0.23 0.38 0.50 0.13 0.36 0.41 0.03 0.00 0.27
  UF4 0.32 0.69 0.17 0.51 0.71 0.08 0.51 0.49 0.27 0.00 0.38
  UF5 0.21 0.52 0.37 0.44 0.64 0.16 0.49 0.27 0.04 0.00 0.32
AUC Hybrid 1.00 0.89 0.96 0.87 0.79 0.67 0.94 0.90 0.70 0.68 0.84
  MACCS 1.00 0.55 0.96 0.75 0.67 0.75 0.91 0.89 0.74 0.83 0.81
  USR 1.00 0.69 0.65 0.61 0.58 0.54 0.56 0.59 0.54 0.57 0.63
  UF4 1.00 0.77 0.64 0.72 0.60 0.55 0.57 0.63 0.53 0.55 0.66
  UF5 1.00 0.94 0.84 0.79 0.81 0.71 0.76 0.76 0.71 0.53 0.78
F-measure Hybrid 0.91 0.54 0.82 0.72 0.71 0.45 0.83 0.70 0.27 0.22 0.62
  MACCS 0.91 0.11 0.79 0.67 0.63 0.51 0.84 0.63 0.29 0.00 0.54
  USR 0.11 0.27 0.17 0.23 0.35 0.06 0.22 0.08 0.04 0.00 0.15
  UF4 0.16 0.49 0.23 0.36 0.42 0.07 0.19 0.09 0.03 0.00 0.20
  UF5 0.10 0.31 0.20 0.23 0.36 0.07 0.22 0.07 0.03 0.00 0.16
MCC Hybrid 0.91 0.58 0.83 0.73 0.71 0.47 0.83 0.71 0.32 0.26 0.63
  MACCS 0.91 0.13 0.79 0.68 0.63 0.52 0.84 0.64 0.32 0.00 0.55
  USR 0.12 0.32 0.18 0.25 0.37 0.08 0.24 0.13 0.08 0.00 0.18
  UF4 0.19 0.51 0.25 0.38 0.46 0.09 0.24 0.15 0.08 0.02 0.24
  UF5 0.13 0.34 0.23 0.26 0.40 0.09 0.26 0.10 0.06 0.00 0.19