7 compounds in matrix
23 best compound-target hits listed
19 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 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC358 | 0.904 | 0.822 | 12 | 0.82 | 0.77 | 0.89 | 0.88 | 0.82 | 0.79 | 0.89 | 0.78 | 0.75 | 0.71 | 0.90 | 0.87 | |||||||
| TC350 | 0.880 | 0.880 | 1 | 0.88 | ||||||||||||||||||
| TC357 | 0.838 | 0.805 | 3 | 0.83 | 0.84 | 0.74 | ||||||||||||||||
| TC354 | 0.827 | 0.794 | 4 | 0.81 | 0.83 | 0.76 | 0.79 | |||||||||||||||
| TC354 | 0.816 | 0.816 | 1 | 0.82 | ||||||||||||||||||
| TC35 | 0.811 | 0.811 | 1 | 0.81 | ||||||||||||||||||
| TC352 | 0.802 | 0.802 | 1 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC358 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -13.4836 | -0.679093 | 10 | 5 | Pose |
| TC358 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -23.0441 | -0.935706 | 17 | 7 | Pose |
| TC358 | T05 native IFP available |
T05 selection_import_t05 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -20.5952 | -0.988386 | 18 | 6 | Pose |
| TC350 | T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -23.9122 | -0.975823 | 17 | 6 | Pose |
| TC358 | T07 native IFP available |
T07 selection_import_t07 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -27.4761 | -1.05823 | 16 | 7 | Pose |
| TC358 | T22 native IFP available |
T22 selection_import_t22 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -28.8488 | -1.27123 | 23 | 8 | Pose |
| TC357 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -27.8124 | -1.52252 | 13 | 5 | Pose |
| TC357 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -24.2352 | -1.49206 | 11 | 5 | Pose |
| TC354 | T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.3914 | -0.579766 | 18 | 2 | Pose |
| TC358 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -25.229 | -1.12463 | 14 | 6 | Pose |
| TC358 | T01 native IFP available |
T01 selection_import_t01 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -23.1766 | -0.854458 | 15 | 4 | Pose |
| TC354 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -17.7761 | -0.518156 | 21 | 3 | Pose |
| TC35 | T13 native IFP available |
T13 selection_import_t13 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -26.2302 | -0.985582 | 16 | 8 | Pose |
| TC354 | T01 native IFP available |
T01 selection_import_t01 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.0597 | -0.634928 | 16 | 2 | Pose |
| TC352 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -27.6968 | -0.941343 | 17 | 2 | Pose |
| TC358 | T11 native IFP available |
T11 selection_import_t11 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -23.284 | -0.78972 | 18 | 2 | Pose |
| TC354 | T18 native IFP available |
T18 selection_import_t18 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -16.6641 | -0.475706 | 16 | 3 | Pose |
| TC358 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -20.1012 | -0.752278 | 15 | 5 | Pose |
| TC358 | T03 native IFP available |
T03 selection_import_t03 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -22.2336 | -0.902589 | 14 | 4 | Pose |
| TC354 | T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -22.034 | -0.539598 | 17 | 3 | Pose |
| TC358 | T15 native IFP available |
T15 selection_import_t15 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -18.2023 | -0.824173 | 18 | 6 | Pose |
| TC357 | T15 native IFP available |
T15 selection_import_t15 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -20.7485 | -1.22635 | 12 | 6 | Pose |
| TC358 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -28.5408 | -1.11623 | 22 | 6 | Pose |