11 compounds in matrix
25 best compound-target hits listed
16 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 | T06 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK62 | 0.927 | 0.927 | 1 | 0.93 | |||||||||||||||
| MK6 | 0.914 | 0.850 | 2 | 0.79 | 0.91 | ||||||||||||||
| MK69 | 0.904 | 0.889 | 2 | 0.90 | 0.87 | ||||||||||||||
| MK65 | 0.893 | 0.888 | 2 | 0.88 | 0.89 | ||||||||||||||
| MK61 | 0.871 | 0.797 | 4 | 0.78 | 0.87 | 0.77 | 0.77 | ||||||||||||
| MK6 | 0.868 | 0.823 | 2 | 0.87 | 0.78 | ||||||||||||||
| MK61 | 0.867 | 0.867 | 1 | 0.87 | |||||||||||||||
| MK60 | 0.866 | 0.806 | 4 | 0.78 | 0.81 | 0.87 | 0.77 | ||||||||||||
| MK61 | 0.855 | 0.825 | 3 | 0.86 | 0.84 | 0.78 | |||||||||||||
| MK65 | 0.853 | 0.807 | 2 | 0.85 | 0.76 | ||||||||||||||
| MK61 | 0.848 | 0.825 | 2 | 0.80 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK62 | T10 native IFP available |
T10 selection_import_t10 |
0.927 | 1.000 | 0.790 | native_similarity | final_rank_score | -17.5448 | -1.05555 | 15 | 12 | Pose |
| MK6 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -22.9616 | -0.962544 | 15 | 8 | Pose |
| MK69 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.3932 | -1.11081 | 17 | 10 | Pose |
| MK65 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -21.6566 | -1.09517 | 17 | 7 | Pose |
| MK65 | T10 native IFP available |
T10 selection_import_t10 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -19.55 | -1.28307 | 14 | 9 | Pose |
| MK69 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -26.4602 | -1.17679 | 22 | 13 | Pose |
| MK61 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.9458 | -0.849124 | 18 | 6 | Pose |
| MK6 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -27.2159 | -1.14903 | 13 | 6 | Pose |
| MK61 | T21 native IFP available |
T21 selection_import_t21 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -18.5013 | -0.671887 | 21 | 5 | Pose |
| MK60 | T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -23.4242 | -0.860978 | 17 | 8 | Pose |
| MK61 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.692 | -0.772941 | 20 | 4 | Pose |
| MK65 | T08 native IFP available |
T08 selection_import_t08 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -26.126 | -1.48592 | 13 | 8 | Pose |
| MK61 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -28.9361 | -0.81948 | 20 | 5 | Pose |
| MK61 | T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -22.3336 | -0.708682 | 20 | 4 | Pose |
| MK60 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -18.057 | -0.836144 | 18 | 3 | Pose |
| MK61 | T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.077 | -0.793093 | 17 | 3 | Pose |
| MK6 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.8316 | -1.09762 | 12 | 6 | Pose |
| MK61 | T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -18.8415 | -0.554716 | 13 | 6 | Pose |
| MK6 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -17.6931 | -0.756919 | 8 | 4 | Pose |
| MK61 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -28.5902 | -0.741356 | 18 | 5 | Pose |
| MK60 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -24.9501 | -0.836614 | 17 | 4 | Pose |
| MK61 | T16 native IFP available |
T16 selection_import_t16 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.0434 | -0.637183 | 18 | 5 | Pose |
| MK60 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -17.9629 | -0.678947 | 15 | 7 | Pose |
| MK61 | T14 native IFP available |
T14 selection_import_t14 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -23.975 | -0.617111 | 14 | 7 | Pose |
| MK65 | T09 native IFP available |
T09 selection_import_t09 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -24.6194 | -1.22425 | 14 | 6 | Pose |