11 compounds in matrix
34 best compound-target hits listed
17 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 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK47 | 0.917 | 0.823 | 4 | 0.72 | 0.86 | 0.79 | 0.92 | |||||||||||||
| MK44 | 0.915 | 0.871 | 7 | 0.84 | 0.84 | 0.85 | 0.89 | 0.86 | 0.90 | 0.92 | ||||||||||
| MK48 | 0.908 | 0.908 | 1 | 0.91 | ||||||||||||||||
| MK43 | 0.898 | 0.816 | 2 | 0.90 | 0.73 | |||||||||||||||
| MK49 | 0.892 | 0.892 | 1 | 0.89 | ||||||||||||||||
| MK47 | 0.876 | 0.809 | 7 | 0.77 | 0.78 | 0.83 | 0.82 | 0.88 | 0.81 | 0.79 | ||||||||||
| MK46 | 0.871 | 0.839 | 3 | 0.78 | 0.87 | 0.87 | ||||||||||||||
| MK4 | 0.861 | 0.790 | 3 | 0.86 | 0.77 | 0.74 | ||||||||||||||
| MK4 | 0.811 | 0.784 | 2 | 0.81 | 0.76 | |||||||||||||||
| MK42 | 0.809 | 0.804 | 2 | 0.81 | 0.80 | |||||||||||||||
| MK42 | 0.799 | 0.779 | 2 | 0.80 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK47 | T21 native IFP available |
T21 selection_import_t21 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.5369 | -1.13636 | 18 | 11 | Pose |
| MK44 | T22 native IFP available |
T22 selection_import_t22 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -28.5081 | -1.07428 | 21 | 6 | Pose |
| MK48 | T10 native IFP available |
T10 selection_import_t10 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -19.0709 | -1.11636 | 18 | 10 | Pose |
| MK43 | T13 native IFP available |
T13 selection_import_t13 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -32.8131 | -1.02645 | 16 | 7 | Pose |
| MK44 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -21.098 | -0.773136 | 17 | 5 | Pose |
| MK44 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -26.4713 | -1.04887 | 21 | 6 | Pose |
| MK49 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -22.1917 | -1.13811 | 17 | 10 | Pose |
| MK47 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -21.3662 | -1.09194 | 14 | 6 | Pose |
| MK46 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.631 | native_similarity | final_rank_score | -24.8817 | -1.06591 | 13 | 13 | Pose |
| MK46 | T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -29.8772 | -1.27831 | 15 | 10 | Pose |
| MK47 | T13 native IFP available |
T13 selection_import_t13 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -32.0406 | -1.40551 | 18 | 12 | Pose |
| MK4 | T12 native IFP available |
T12 selection_import_t12 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -22.3352 | -0.819354 | 17 | 8 | Pose |
| MK44 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -17.8172 | -0.604344 | 11 | 4 | Pose |
| MK44 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -30.0306 | -1.08957 | 15 | 5 | Pose |
| MK44 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -28.9042 | -0.969584 | 19 | 2 | Pose |
| MK44 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.7339 | -0.948063 | 19 | 2 | Pose |
| MK47 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -23.0727 | -1.29643 | 18 | 5 | Pose |
| MK47 | T09 native IFP available |
T09 selection_import_t09 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -27.4486 | -1.17492 | 14 | 11 | Pose |
| MK47 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -13.9191 | -0.787157 | 13 | 10 | Pose |
| MK4 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -21.4664 | -0.730489 | 17 | 6 | Pose |
| MK42 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.4565 | -0.861829 | 17 | 4 | Pose |
| MK42 | T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -18.2324 | -0.656169 | 15 | 9 | Pose |
| MK42 | T11 native IFP available |
T11 selection_import_t11 |
0.799 | 1.000 | 0.424 | native_similarity | final_rank_score | -20.8326 | -0.694728 | 18 | 2 | Pose |
| MK47 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -19.17 | -1.07057 | 13 | 10 | Pose |
| MK47 | T22 native IFP available |
T22 selection_import_t22 |
0.786 | 1.000 | 0.390 | native_similarity | final_rank_score | -23.833 | -1.30285 | 18 | 16 | Pose |
| MK47 | T03 native IFP available |
T03 selection_import_t03 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -20.9957 | -1.12079 | 10 | 6 | Pose |
| MK46 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -19.8274 | -1.0152 | 16 | 4 | Pose |
| MK4 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.079 | -0.739531 | 14 | 7 | Pose |
| MK47 | T02 native IFP available |
T02 selection_import_t02 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.1033 | -1.16076 | 15 | 5 | Pose |
| MK42 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -18.9823 | -0.724942 | 24 | 7 | Pose |
| MK4 | T20 native IFP available |
T20 selection_import_t20 |
0.757 | 1.000 | 0.305 | native_similarity | final_rank_score | -21.4506 | -0.736196 | 14 | 9 | Pose |
| MK4 | T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -25.655 | -0.714893 | 19 | 6 | Pose |
| MK43 | T16 native IFP available |
T16 selection_import_t16 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -19.6884 | -0.781219 | 10 | 4 | Pose |
| MK47 | T01 native IFP available |
T01 selection_import_t01 |
0.724 | 1.000 | 0.212 | native_similarity | final_rank_score | -23.385 | -1.15564 | 11 | 4 | Pose |