1 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T05 | T07 | T08 | T11 | T12 | T14 | T15 | 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 |
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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |