No. | Structure | Exp.a | Fingerprints | kNN | RF | SVM | RVM | laGP | MPLE | XGBoost | Cons.b |
---|---|---|---|---|---|---|---|---|---|---|---|
1 |
| 5.957 | PubchemFP | 3.433 | 3.349 | 2.772 | 3.177 | 2.962 | 2.889 | 2.780 | 3.052 |
SubFP | 2.286 | 2.614 | 2.756 | 2.534 | 2.614 | 2.566 | 2.533 | 2.558 | |||
2 |
| 5.513 | PubchemFP | 2.590 | 2.529 | 2.461 | 2.694 | 2.514 | 2.743 | 2.638 | 2.596 |
SubFP | 2.648 | 2.574 | 2.912 | 2.700 | 2.787 | 2.551 | 2.852 | 2.718 | |||
3 |
| 5.658 | PubchemFP | 3.807 | 2.838 | 3.307 | 3.301 | 3.742 | 2.948 | 2.869 | 3.259 |
SubFP | 3.340 | 2.777 | 3.070 | 2.848 | 2.867 | 2.733 | 3.008 | 2.949 | |||
4 |
| 5.406 | PubchemFP | 1.819 | 2.830 | 2.371 | 2.727 | 2.481 | 2.801 | 3.047 | 2.582 |
SubFP | 2.976 | 2.609 | 2.839 | 2.637 | 2.736 | 2.755 | 2.662 | 2.745 | |||
5 |
| 5.446 | PubchemFP | 3.057 | 2.833 | 2.683 | 2.789 | 2.764 | 2.828 | 2.991 | 2.849 |
SubFP | 3.756 | 2.974 | 2.897 | 2.775 | 2.842 | 2.972 | 2.617 | 2.976 | |||
6 |
| 5.310 | PubchemFP | 2.588 | 2.595 | 2.589 | 2.861 | 1.843 | 2.817 | 2.564 | 2.551 |
SubFP | 2.536 | 2.609 | 3.427 | 3.001 | 2.943 | 2.912 | 2.487 | 2.845 | |||
7 |
| 5.307 | PubchemFP | 4.251 | 3.110 | 2.705 | 2.941 | 3.333 | 2.797 | 2.692 | 3.118 |
SubFP | 3.171 | 3.319 | 3.094 | 2.487 | 2.706 | 2.568 | 3.074 | 2.917 | |||
8 |
| 6.402 | PubchemFP | 3.136 | 3.148 | 2.672 | 2.915 | 3.189 | 3.726 | 2.868 | 3.093 |
SubFP | 4.263 | 3.692 | 4.778 | 4.332 | 4.084 | 4.073 | 3.292 | 4.073 | |||
9 |
| 6.159 | PubchemFP | 3.510 | 3.481 | 2.882 | 3.666 | 3.407 | 3.075 | 3.528 | 3.364 |
SubFP | 3.693 | 3.885 | 4.097 | 3.825 | 3.771 | 3.496 | 4.417 | 3.883 | |||
10 |
| 5.170 | PubchemFP | 2.641 | 2.758 | 3.202 | 3.004 | 3.119 | 2.816 | 2.821 | 2.909 |
SubFP | 2.944 | 2.811 | 3.041 | 2.976 | 2.964 | 2.757 | 2.999 | 2.927 | |||
11 |
| 4.019 | PubchemFP | 1.302 | 2.003 | 2.101 | 2.018 | 1.876 | 2.123 | 1.960 | 1.912 |
SubFP | 1.326 | 1.871 | 1.944 | 1.860 | 2.030 | 1.955 | 1.867 | 1.836 | |||
12 |
| 4.780 | PubchemFP | 2.685 | 2.642 | 2.686 | 2.598 | 2.793 | 2.529 | 2.517 | 2.636 |
SubFP | 2.666 | 2.548 | 2.980 | 2.663 | 2.640 | 2.454 | 2.540 | 2.642 | |||
13 |
| 4.762 | PubchemFP | 2.221 | 2.610 | 2.278 | 2.255 | 2.129 | 2.719 | 2.606 | 2.403 |
SubFP | 2.861 | 2.498 | 2.692 | 2.854 | 2.758 | 2.642 | 2.563 | 2.695 | |||
14 |
| 4.538 | PubchemFP | 2.284 | 2.576 | 2.483 | 2.533 | 2.575 | 2.921 | 2.165 | 2.505 |
SubFP | 2.055 | 2.570 | 2.747 | 2.492 | 2.433 | 2.818 | 2.512 | 2.518 | |||
15 |
| 5.006 | PubchemFP | 2.336 | 3.003 | 2.825 | 2.895 | 3.046 | 3.151 | 2.701 | 2.851 |
SubFP | 2.889 | 2.945 | 3.324 | 2.832 | 2.789 | 3.357 | 2.920 | 3.008 | |||
16 |
| 5.225 | PubchemFP | 3.292 | 3.740 | 3.101 | 3.310 | 3.369 | 3.088 | 3.369 | 3.324 |
SubFP | 3.580 | 3.144 | 3.396 | 3.200 | 3.322 | 2.991 | 3.153 | 3.255 | |||
17 |
| 1.740 | PubchemFP | 3.764 | 3.228 | 2.744 | 3.348 | 3.435 | 2.901 | 3.180 | 3.229 |
SubFP | 4.029 | 3.657 | 3.312 | 3.659 | 4.052 | 2.756 | 4.250 | 3.674 | |||
18 |
| 2.140 | PubchemFP | 4.421 | 3.509 | 3.397 | 3.555 | 3.886 | 3.466 | 3.482 | 3.674 |
SubFP | 4.914 | 3.898 | 3.355 | 3.919 | 4.375 | 3.246 | 3.606 | 3.902 | |||
19 |
| 0.291 | PubchemFP | 2.156 | 2.179 | 1.847 | 1.606 | 2.095 | 2.113 | 2.216 | 2.030 |
SubFP | 1.923 | 2.230 | 1.509 | 1.760 | 2.088 | 2.053 | 2.192 | 1.965 | |||
20 |
| 1.163 | PubchemFP | 3.159 | 2.766 | 2.636 | 2.635 | 3.018 | 2.793 | 1.973 | 2.711 |
SubFP | 3.743 | 2.757 | 2.547 | 2.829 | 3.033 | 2.669 | 2.047 | 2.804 |