From: Estimation of the applicability domain of kernel-based machine learning models for virtual screening
Kernel | ADE |  | Threshold | AUROC | BEDROC (α) | Ligands | Decoys | |||
---|---|---|---|---|---|---|---|---|---|---|
 |  |  |  |  | 100.00 | 53.6 | 32.2 | 20.0 |  |  |
OAK | KDE | 50% | 0.62 | 0.68 | 0.22 | 0.19 | 0.19 | 0.19 | 74 | 2789 |
 |  | 33% | 0.63 | 0.67 | 0.28 | 0.22 | 0.22 | 0.21 | 55 | 1854 |
 |  | 200 | 0.667 | 0.78 | 0.80 | 0.65 | 0.64 | 0.57 | 7 | 193 |
 |  | 100 | 0.673 | 0.79 | 0.95 | 0.83 | 0.82 | 0.72 | 6 | 94 |
 | wKDE | 50% | 0.62 | 0.68 | 0.22 | 0.19 | 0.18 | 0.19 | 74 | 2790 |
 |  | 33% | 0.63 | 0.67 | 0.28 | 0.22 | 0.22 | 0.21 | 56 | 1853 |
 |  | 200 | 0.665 | 0.76 | 0.79 | 0.63 | 0.61 | 0.53 | 8 | 192 |
 |  | 100 | 0.672 | 0.87 | 0.95 | 0.83 | 0.82 | 0.73 | 6 | 94 |
 | ONE | 50% | -11.58 | 0.67 | 0.22 | 0.19 | 0.19 | 0.19 | 76 | 2781 |
 |  | 33% | -10.95 | 0.66 | 0.26 | 0.20 | 0.20 | 0.19 | 58 | 1851 |
 |  | 200 | -8.93 | 0.78 | 0.80 | 0.65 | 0.64 | 0.57 | 7 | 192 |
 |  | 100 | -8.64 | 0.78 | 0.95 | 0.83 | 0.82 | 0.72 | 6 | 94 |
FlexOAK | KDE | 50% | 0.61 | 0.61 | 0.18 | 0.15 | 0.15 | 0.15 | 67 | 2796 |
 |  | 33% | 0.62 | 0.65 | 0.25 | 0.21 | 0.20 | 0.20 | 52 | 1857 |
 |  | 200 | 0.647 | 0.84 | 0.79 | 0.61 | 0.60 | 0.53 | 9 | 191 |
 |  | 100 | 0.653 | 0.87 | 0.95 | 0.82 | 0.80 | 0.70 | 7 | 93 |
 | wKDE | 50% | 0.61 | 0.61 | 0.18 | 0.15 | 0.15 | 0.15 | 61 | 2796 |
 |  | 33% | 0.62 | 0.65 | 0.25 | 0.20 | 0.20 | 0.20 | 52 | 1857 |
 |  | 200 | 0.646 | 0.83 | 0.79 | 0.61 | 0.60 | 0.52 | 9 | 191 |
 |  | 100 | 0.653 | 0.85 | 0.95 | 0.81 | 0.79 | 0.68 | 8 | 92 |
 | ONE | 50% | -12.67 | 0.61 | 0.18 | 0.15 | 0.15 | 0.15 | 67 | 2796 |
 |  | 33% | -12.04 | 0.65 | 0.25 | 0.20 | 0.20 | 0.20 | 50 | 1859 |
 |  | 200 | -10.33 | 0.82 | 0.79 | 0.61 | 0.59 | 0.52 | 9 | 191 |
 |  | 100 | -9.97 | 0.86 | 0.95 | 0.82 | 0.80 | 0.70 | 7 | 93 |
MARG | KDE | 50% | 0.83 | 0.37 | 0.13 | 0.11 | 0.11 | 0.11 | 52 | 2812 |
 |  | 33% | 0.84 | 0.40 | 0.18 | 0.17 | 0.17 | 0.17 | 25 | 1884 |
 |  | 200 | 0.87 | 0.54 | 0.65 | 0.49 | 0.48 | 0.43 | 8 | 192 |
 |  | 100 | 0.88 | 0.76 | 0.88 | 0.75 | 0.73 | 0.66 | 4 | 96 |
 | wKDE | 50% | 0.81 | 0.35 | 0.13 | 0.12 | 0.11 | 0.11 | 49 | 2814 |
 |  | 33% | 0.82 | 0.38 | 0.17 | 0.17 | 0.17 | 0.17 | 29 | 1880 |
 |  | 200 | 0.86 | 0.57 | 0.65 | 0.49 | 0.48 | 0.42 | 8 | 192 |
 |  | 100 | 0.87 | 0.86 | 0.91 | 0.82 | 0.81 | 0.77 | 3 | 97 |
 | ONE | 50% | -5.05 | 0.39 | 0.13 | 0.11 | 0.11 | 0.11 | 51 | 2812 |
 |  | 33% | -4.58 | 0.42 | 0.19 | 0.18 | 0.18 | 0.18 | 26 | 1883 |
 |  | 200 | -3.09 | 0.54 | 0.65 | 0.49 | 0.48 | 0.43 | 8 | 192 |
 |  | 100 | -2.79 | 0.85 | 0.91 | 0.82 | 0.81 | 0.77 | 3 | 97 |