11 compounds in matrix
58 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK174 | 0.946 | 0.860 | 3 | 0.95 | 0.79 | 0.84 | ||||||||||||||||||
| MK175 | 0.935 | 0.935 | 1 | 0.93 | ||||||||||||||||||||
| MK179 | 0.932 | 0.836 | 13 | 0.81 | 0.81 | 0.93 | 0.86 | 0.78 | 0.77 | 0.91 | 0.78 | 0.91 | 0.71 | 0.83 | 0.88 | 0.88 | ||||||||
| MK170 | 0.928 | 0.832 | 7 | 0.79 | 0.79 | 0.80 | 0.87 | 0.88 | 0.93 | 0.77 | ||||||||||||||
| MK17 | 0.910 | 0.833 | 2 | 0.76 | 0.91 | |||||||||||||||||||
| MK179 | 0.903 | 0.844 | 6 | 0.85 | 0.89 | 0.88 | 0.78 | 0.77 | 0.90 | |||||||||||||||
| MK170 | 0.903 | 0.839 | 4 | 0.78 | 0.89 | 0.79 | 0.90 | |||||||||||||||||
| MK172A | 0.900 | 0.809 | 4 | 0.76 | 0.90 | 0.84 | 0.74 | |||||||||||||||||
| MK172 | 0.896 | 0.851 | 3 | 0.81 | 0.85 | 0.90 | ||||||||||||||||||
| MK178 | 0.887 | 0.834 | 7 | 0.86 | 0.89 | 0.88 | 0.78 | 0.74 | 0.81 | 0.89 | ||||||||||||||
| MK178 | 0.886 | 0.825 | 8 | 0.88 | 0.79 | 0.83 | 0.86 | 0.84 | 0.89 | 0.74 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK174 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.6445 | -1.03148 | 18 | 13 | Pose |
| MK175 | T22 native IFP available |
T22 selection_import_t22 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -32.209 | -1.40136 | 21 | 12 | Pose |
| MK179 | T06 native IFP available |
T06 selection_import_t06 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -25.3234 | -0.917081 | 21 | 6 | Pose |
| MK170 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -29.0102 | -1.048 | 17 | 13 | Pose |
| MK179 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -27.5832 | -1.02158 | 18 | 9 | Pose |
| MK17 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -21.3406 | -0.844812 | 14 | 11 | Pose |
| MK179 | T10 native IFP available |
T10 selection_import_t10 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -18.2624 | -0.798056 | 14 | 8 | Pose |
| MK179 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -23.0963 | -0.81219 | 16 | 10 | Pose |
| MK170 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -28.6168 | -0.94793 | 16 | 10 | Pose |
| MK172A | T11 native IFP available |
T11 selection_import_t11 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -20.3939 | -0.717114 | 15 | 4 | Pose |
| MK172 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -18.816 | -0.740586 | 14 | 12 | Pose |
| MK170 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -31.1449 | -0.995655 | 14 | 9 | Pose |
| MK178 | T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -29.0563 | -1.12639 | 19 | 5 | Pose |
| MK178 | T12 native IFP available |
T12 selection_import_t12 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -31.5102 | -1.23796 | 17 | 12 | Pose |
| MK178 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -29.9558 | -1.1807 | 23 | 6 | Pose |
| MK179 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.8537 | -0.914004 | 19 | 3 | Pose |
| MK178 | T03 native IFP available |
T03 selection_import_t03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -25.1287 | -1.03355 | 15 | 8 | Pose |
| MK170 | T08 native IFP available |
T08 selection_import_t08 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -32.9952 | -1.13539 | 17 | 5 | Pose |
| MK179 | T20 native IFP available |
T20 selection_import_t20 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -17.5537 | -0.690473 | 16 | 4 | Pose |
| MK179 | T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -34.5475 | -1.22318 | 21 | 13 | Pose |
| MK179 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -29.9543 | -0.94066 | 17 | 8 | Pose |
| MK178 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -29.9339 | -1.09241 | 17 | 14 | Pose |
| MK170 | T05 native IFP available |
T05 selection_import_t05 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -31.9657 | -1.07356 | 13 | 8 | Pose |
| MK178 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.9623 | -1.00925 | 17 | 4 | Pose |
| MK179 | T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -24.7925 | -1.00795 | 14 | 4 | Pose |
| MK178 | T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -30.4063 | -1.24877 | 19 | 3 | Pose |
| MK172 | T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.3962 | -0.731548 | 14 | 5 | Pose |
| MK179 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.0038 | -0.929606 | 18 | 5 | Pose |
| MK174 | T22 native IFP available |
T22 selection_import_t22 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -31.2103 | -1.04664 | 20 | 8 | Pose |
| MK178 | T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -25.1368 | -1.0482 | 17 | 8 | Pose |
| MK172A | T12 native IFP available |
T12 selection_import_t12 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -33.6248 | -0.965332 | 17 | 8 | Pose |
| MK179 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -21.8267 | -0.808595 | 15 | 3 | Pose |
| MK178 | T06 native IFP available |
T06 selection_import_t06 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -19.0186 | -0.942986 | 16 | 3 | Pose |
| MK179 | T04 native IFP available |
T04 selection_import_t04 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -20.2039 | -0.803338 | 12 | 2 | Pose |
| MK179 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.7973 | -0.920565 | 18 | 2 | Pose |
| MK172 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -24.6982 | -0.848591 | 13 | 1 | Pose |
| MK178 | T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.574 | -0.761878 | 14 | 5 | Pose |
| MK170 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.9475 | -0.920788 | 11 | 2 | Pose |
| MK178 | T04 native IFP available |
T04 selection_import_t04 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -27.3155 | -1.00326 | 13 | 3 | Pose |
| MK174 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -18.7046 | -0.65101 | 12 | 4 | Pose |
| MK170 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -26.7614 | -0.999804 | 15 | 6 | Pose |
| MK170 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -25.8618 | -0.825961 | 12 | 5 | Pose |
| MK170 | T02 native IFP available |
T02 selection_import_t02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -24.9111 | -0.919227 | 16 | 8 | Pose |
| MK178 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -23.8494 | -0.9115 | 15 | 10 | Pose |
| MK170 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -28.1372 | -1.07113 | 15 | 5 | Pose |
| MK179 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -17.8132 | -0.831348 | 12 | 3 | Pose |
| MK179 | T11 native IFP available |
T11 selection_import_t11 |
0.778 | 1.000 | 0.367 | native_similarity | final_rank_score | -19.7407 | -0.819468 | 17 | 2 | Pose |
| MK179 | T08 native IFP available |
T08 selection_import_t08 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -31.0205 | -1.14891 | 13 | 5 | Pose |
| MK179 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -23.0605 | -0.900181 | 17 | 5 | Pose |
| MK170 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.7894 | -0.775031 | 14 | 6 | Pose |
| MK178 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.6464 | -0.883222 | 14 | 5 | Pose |
| MK179 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -21.3376 | -0.838018 | 15 | 5 | Pose |
| MK172A | T09 native IFP available |
T09 selection_import_t09 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.8966 | -0.805564 | 14 | 6 | Pose |
| MK17 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -14.5932 | -0.87121 | 14 | 4 | Pose |
| MK178 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -21.6461 | -0.90019 | 15 | 5 | Pose |
| MK172A | T14 native IFP available |
T14 selection_import_t14 |
0.740 | 1.000 | 0.257 | native_similarity | final_rank_score | -28.6065 | -0.741369 | 16 | 6 | Pose |
| MK178 | T17 native IFP available |
T17 selection_import_t17 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -22.6348 | -0.834586 | 18 | 7 | Pose |
| MK179 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -25.1719 | -0.848092 | 12 | 4 | Pose |