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Table 3 The standard error of the mean. 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. The standard error values at the 95% confidence level were calculated over the ten different runs and ten classes.

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

  Descriptor P2 S1 S2 S3 S4 S5 S6 S7 S8 S9 SE 95%
Recall 1% Hybrid 0.000 3.090 1.319 1.020 0.812 1.010 0.566 1.585 0.962 4.339 3.924
  MACCS 0.255 1.944 3.142 1.092 4.183 1.000 0.381 1.330 4.379 0.000 5.679
  USR 2.652 4.242 1.612 1.369 0.972 0.710 0.837 2.106 0.665 2.722 4.025
  UF4 2.115 5.080 1.934 1.482 0.764 0.616 0.765 1.374 0.637 5.556 4.171
  UF5 0.015 0.018 0.017 0.015 0.005 0.002 0.006 0.011 0.002 0.000 4.131
Recall 5% Hybrid 0.000 2.010 0.774 0.614 0.450 0.949 0.386 1.164 0.794 3.333 2.520
  MACCS 0.000 2.307 1.373 0.442 2.836 0.912 0.220 1.037 6.719 2.668 5.395
  USR 1.722 3.442 1.886 1.231 1.403 0.749 1.169 1.195 0.966 6.667 3.959
  UF4 1.805 3.105 1.404 1.609 0.733 0.917 1.023 2.633 1.040 5.693 3.772
  UF5 0.012 0.027 0.010 0.019 0.004 0.003 0.007 0.016 0.003 0.027 4.677
Precision Hybrid 0.004 0.020 0.059 0.099 0.005 0.009 0.034 0.009 0.012 0.037 0.033
  MACCS 0.010 0.014 0.018 0.043 0.026 0.022 0.008 0.030 0.036 0.000 0.064
  USR 0.005 0.034 0.015 0.018 0.010 0.015 0.013 0.033 0.002 0.000 0.038
  UF4 0.017 0.017 0.007 0.019 0.009 0.005 0.020 0.033 0.028 0.000 0.048
  UF5 0.066 0.104 0.056 0.061 0.022 0.028 0.035 0.068 0.015 0.000 0.042
AUC Hybrid 0.000 0.009 0.002 0.005 0.003 0.002 0.001 0.003 0.004 0.019 0.024
  MACCS 0.000 0.002 0.002 0.004 0.002 0.002 0.001 0.003 0.003 0.015 0.027
  USR 0.000 0.011 0.004 0.003 0.001 0.001 0.001 0.006 0.001 0.011 0.027
  UF4 0.000 0.010 0.004 0.004 0.002 0.000 0.001 0.007 0.001 0.015 0.028
  UF5 0.000 0.011 0.008 0.013 0.004 0.004 0.006 0.028 0.007 0.025 0.025
F-measure Hybrid 0.003 0.016 0.035 0.052 0.003 0.002 0.027 0.006 0.004 0.019 0.047
  MACCS 0.006 0.021 0.008 0.015 0.012 0.009 0.007 0.017 0.010 0.000 0.061
  USR 0.003 0.014 0.009 0.004 0.003 0.003 0.003 0.007 0.001 0.000 0.022
  UF4 0.006 0.015 0.006 0.010 0.003 0.003 0.003 0.006 0.001 0.001 0.033
  UF5 0.016 0.059 0.020 0.019 0.016 0.008 0.013 0.019 0.006 0.000 0.024
MCC Hybrid 0.914 0.580 0.828 0.727 0.711 0.468 0.830 0.708 0.316 0.257 0.044
  MACCS 0.006 0.025 0.008 0.015 0.011 0.009 0.007 0.016 0.010 0.000 0.060
  USR 0.116 0.315 0.183 0.252 0.372 0.081 0.237 0.130 0.075 0.001 0.023
  UF4 0.188 0.511 0.251 0.383 0.455 0.085 0.244 0.150 0.077 0.019 0.033
  UF5 0.019 0.064 0.013 0.018 0.010 0.007 0.011 0.025 0.010 0.001 0.026