2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC430 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -22.3442 | -0.561153 | 19 | 11 | Pose |
| TC430 | T10 native IFP available |
T10 selection_import_t10 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -21.2125 | -0.608691 | 20 | 15 | Pose |
| TC430 | T12 native IFP available |
T12 selection_import_t12 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -23.0287 | -0.684482 | 21 | 8 | Pose |
| TC430 | T11 native IFP available |
T11 selection_import_t11 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -20.7962 | -0.593614 | 22 | 7 | Pose |
| TC430 | T05 native IFP available |
T05 selection_import_t05 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -28.81 | -0.701501 | 14 | 11 | Pose |
| TC430 | T14 native IFP available |
T14 selection_import_t14 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -17.7368 | -0.564349 | 19 | 10 | Pose |
| TC430 | T01 native IFP available |
T01 selection_import_t01 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -20.7355 | -0.602277 | 22 | 6 | Pose |
| TC430 | T17 native IFP available |
T17 selection_import_t17 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.1945 | -0.584172 | 20 | 6 | Pose |
| TC430 | T02 native IFP available |
T02 selection_import_t02 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -19.9665 | -0.611688 | 23 | 8 | Pose |
| TC430 | T19 native IFP available |
T19 selection_import_t19 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -27.7571 | -0.750261 | 16 | 11 | Pose |
| TC430 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -23.6807 | -0.584444 | 13 | 4 | Pose |
| TC430 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -23.4175 | -0.646067 | 18 | 3 | Pose |