18 compounds in matrix
88 best compound-target hits listed
21 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK155 | 0.949 | 0.841 | 8 | 0.82 | 0.79 | 0.95 | 0.84 | 0.88 | 0.79 | 0.74 | 0.91 | |||||||||||||
| MK153 | 0.941 | 0.844 | 9 | 0.88 | 0.84 | 0.77 | 0.94 | 0.87 | 0.88 | 0.77 | 0.73 | 0.92 | ||||||||||||
| MK154 | 0.937 | 0.859 | 7 | 0.83 | 0.89 | 0.79 | 0.94 | 0.78 | 0.87 | 0.91 | ||||||||||||||
| MK153 | 0.935 | 0.853 | 6 | 0.93 | 0.85 | 0.88 | 0.88 | 0.79 | 0.79 | |||||||||||||||
| MK154 | 0.923 | 0.846 | 8 | 0.82 | 0.84 | 0.86 | 0.92 | 0.81 | 0.83 | 0.81 | 0.87 | |||||||||||||
| MK152 | 0.922 | 0.853 | 5 | 0.84 | 0.86 | 0.84 | 0.92 | 0.80 | ||||||||||||||||
| MK213 | 0.922 | 0.836 | 7 | 0.77 | 0.80 | 0.79 | 0.86 | 0.92 | 0.80 | 0.92 | ||||||||||||||
| MK156 | 0.918 | 0.824 | 10 | 0.85 | 0.80 | 0.82 | 0.85 | 0.76 | 0.92 | 0.87 | 0.77 | 0.80 | 0.80 | |||||||||||
| MK152 | 0.918 | 0.853 | 4 | 0.84 | 0.81 | 0.84 | 0.92 | |||||||||||||||||
| MK155 | 0.907 | 0.829 | 8 | 0.82 | 0.74 | 0.80 | 0.86 | 0.83 | 0.91 | 0.80 | 0.87 | |||||||||||||
| MK15 | 0.906 | 0.854 | 5 | 0.84 | 0.91 | 0.81 | 0.80 | 0.90 | ||||||||||||||||
| MK15 | 0.889 | 0.878 | 3 | 0.86 | 0.89 | 0.88 | ||||||||||||||||||
| MK15 | 0.886 | 0.883 | 2 | 0.89 | 0.88 | |||||||||||||||||||
| MK213 | 0.863 | 0.863 | 1 | 0.86 | ||||||||||||||||||||
| MK15 | 0.859 | 0.835 | 2 | 0.86 | 0.81 | |||||||||||||||||||
| MK157 | 0.852 | 0.852 | 1 | 0.85 | ||||||||||||||||||||
| MK158 | 0.812 | 0.812 | 1 | 0.81 | ||||||||||||||||||||
| MK159 | 0.784 | 0.784 | 1 | 0.78 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK155 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -33.8409 | -1.15557 | 17 | 13 | Pose |
| MK153 | T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -24.108 | -1.00063 | 18 | 9 | Pose |
| MK154 | T10 native IFP available |
T10 selection_import_t10 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -22.1306 | -0.939659 | 17 | 10 | Pose |
| MK153 | T01 native IFP available |
T01 selection_import_t01 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -25.5694 | -0.898609 | 19 | 7 | Pose |
| MK154 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -25.2616 | -0.862298 | 20 | 8 | Pose |
| MK213 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -29.243 | -1.05337 | 18 | 13 | Pose |
| MK152 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -22.9301 | -0.823637 | 18 | 11 | Pose |
| MK213 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.3047 | -0.90359 | 16 | 8 | Pose |
| MK153 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -26.5406 | -1.01476 | 16 | 10 | Pose |
| MK156 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -28.0706 | -1.22756 | 18 | 10 | Pose |
| MK152 | T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -18.6157 | -0.811195 | 14 | 13 | Pose |
| MK155 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -26.73 | -0.971128 | 17 | 9 | Pose |
| MK154 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -21.9996 | -0.790456 | 15 | 11 | Pose |
| MK155 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -26.8458 | -0.966775 | 21 | 10 | Pose |
| MK15 | T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -23.7125 | -0.7073 | 19 | 10 | Pose |
| MK15 | T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.718 | native_similarity | final_rank_score | -21.6298 | -0.652969 | 17 | 10 | Pose |
| MK154 | T03 native IFP available |
T03 selection_import_t03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -23.4373 | -0.819033 | 18 | 5 | Pose |
| MK15 | T02 native IFP available |
T02 selection_import_t02 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -21.0419 | -0.782625 | 24 | 6 | Pose |
| MK15 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -11.1487 | -0.697309 | 19 | 2 | Pose |
| MK153 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -24.9075 | -0.977084 | 16 | 12 | Pose |
| MK155 | T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -27.9274 | -1.01227 | 17 | 9 | Pose |
| MK15 | T13 native IFP available |
T13 selection_import_t13 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -23.657 | -0.77766 | 21 | 7 | Pose |
| MK15 | T10 native IFP available |
T10 selection_import_t10 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -20.5918 | -0.626782 | 15 | 8 | Pose |
| MK153 | T03 native IFP available |
T03 selection_import_t03 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -30.6664 | -1.09939 | 15 | 5 | Pose |
| MK153 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -27.7995 | -1.05817 | 18 | 9 | Pose |
| MK153 | T07 native IFP available |
T07 selection_import_t07 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -32.318 | -1.29672 | 16 | 6 | Pose |
| MK154 | T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -17.9278 | -0.85226 | 19 | 8 | Pose |
| MK153 | T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -22.7349 | -0.950188 | 19 | 7 | Pose |
| MK155 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -27.4648 | -1.06759 | 16 | 12 | Pose |
| MK156 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -28.6535 | -1.09429 | 15 | 9 | Pose |
| MK154 | T22 native IFP available |
T22 selection_import_t22 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -27.141 | -0.991721 | 26 | 12 | Pose |
| MK155 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -31.7293 | -1.12501 | 16 | 4 | Pose |
| MK213 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -29.7477 | -1.13109 | 16 | 9 | Pose |
| MK154 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -19.5632 | -0.788192 | 13 | 5 | Pose |
| MK15 | T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -27.406 | -0.823231 | 22 | 7 | Pose |
| MK15 | T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -27.7433 | -0.923561 | 16 | 4 | Pose |
| MK213 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -19.6852 | -0.824137 | 12 | 7 | Pose |
| MK152 | T08 native IFP available |
T08 selection_import_t08 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -25.285 | -1.0212 | 20 | 5 | Pose |
| MK156 | T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -25.8552 | -1.07999 | 16 | 3 | Pose |
| MK156 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -30.3355 | -1.16095 | 18 | 8 | Pose |
| MK157 | T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -28.5355 | -0.956909 | 14 | 4 | Pose |
| MK153 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.8487 | -0.85989 | 18 | 3 | Pose |
| MK15 | T11 native IFP available |
T11 selection_import_t11 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.0821 | -0.719885 | 20 | 7 | Pose |
| MK152 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.3807 | -0.854858 | 19 | 7 | Pose |
| MK153 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -28.6922 | -1.09083 | 11 | 14 | Pose |
| MK152 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -17.9033 | -0.820276 | 18 | 4 | Pose |
| MK152 | T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -29.0765 | -0.962012 | 17 | 9 | Pose |
| MK154 | T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.3877 | -0.929113 | 17 | 7 | Pose |
| MK155 | T11 native IFP available |
T11 selection_import_t11 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -21.9899 | -0.815055 | 19 | 5 | Pose |
| MK152 | T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -26.8283 | -0.96543 | 17 | 8 | Pose |
| MK155 | T08 native IFP available |
T08 selection_import_t08 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -30.5394 | -1.08652 | 13 | 8 | Pose |
| MK154 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.3314 | -0.722835 | 15 | 7 | Pose |
| MK154 | T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -23.2134 | -0.819961 | 20 | 6 | Pose |
| MK156 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -33.0935 | -1.26083 | 12 | 10 | Pose |
| MK155 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.9437 | -0.881496 | 19 | 2 | Pose |
| MK155 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.7991 | -0.87263 | 19 | 5 | Pose |
| MK154 | T07 native IFP available |
T07 selection_import_t07 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -23.8107 | -0.944617 | 17 | 4 | Pose |
| MK15 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -21.686 | -0.602734 | 15 | 7 | Pose |
| MK152 | T06 native IFP available |
T06 selection_import_t06 |
0.815 | 1.000 | 0.470 | native_similarity | final_rank_score | -16.6012 | -0.791369 | 20 | 4 | Pose |
| MK154 | T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -25.4739 | -0.881399 | 18 | 10 | Pose |
| MK158 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -24.2097 | -0.718223 | 18 | 1 | Pose |
| MK154 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -15.7779 | -0.56847 | 13 | 6 | Pose |
| MK15 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -18.3469 | -0.634634 | 17 | 4 | Pose |
| MK213 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.4723 | -0.79049 | 16 | 4 | Pose |
| MK155 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.7781 | -0.804218 | 16 | 4 | Pose |
| MK15 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -19.2795 | -0.581227 | 16 | 3 | Pose |
| MK152 | T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -20.8755 | -0.695516 | 14 | 4 | Pose |
| MK156 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -16.5713 | -0.726221 | 10 | 4 | Pose |
| MK155 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.9199 | -0.764064 | 18 | 3 | Pose |
| MK156 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -16.965 | -0.815034 | 13 | 6 | Pose |
| MK156 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.3269 | -1.03745 | 11 | 2 | Pose |
| MK213 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -20.6159 | -0.825708 | 19 | 5 | Pose |
| MK155 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.326 | -0.852226 | 16 | 3 | Pose |
| MK154 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -17.4329 | -0.821836 | 19 | 4 | Pose |
| MK153 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.7378 | -0.795666 | 18 | 7 | Pose |
| MK155 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.7428 | -0.80505 | 12 | 6 | Pose |
| MK153 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.387 | native_similarity | final_rank_score | -20.9018 | -0.854635 | 14 | 7 | Pose |
| MK213 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -26.4284 | -0.941482 | 18 | 4 | Pose |
| MK159 | T04 native IFP available |
T04 selection_import_t04 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -25.3545 | -0.959315 | 10 | 6 | Pose |
| MK154 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -15.9508 | -0.667031 | 12 | 7 | Pose |
| MK153 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -25.9723 | -1.02004 | 17 | 4 | Pose |
| MK156 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.3962 | -0.911524 | 13 | 3 | Pose |
| MK213 | T02 native IFP available |
T02 selection_import_t02 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -26.3343 | -0.859805 | 12 | 3 | Pose |
| MK153 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.7174 | -0.817119 | 10 | 8 | Pose |
| MK156 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -19.793 | -0.998736 | 14 | 2 | Pose |
| MK155 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.253 | native_similarity | final_rank_score | -26.5397 | -0.905764 | 12 | 3 | Pose |
| MK155 | T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -23.5994 | -0.850379 | 19 | 8 | Pose |
| MK153 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -21.5499 | -0.759397 | 14 | 5 | Pose |