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 |