1 compounds in matrix
11 best compound-target hits listed
11 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 | T07 | T08 | T09 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_36 | 0.869 | 0.802 | 11 | 0.85 | 0.81 | 0.79 | 0.80 | 0.81 | 0.74 | 0.77 | 0.75 | 0.81 | 0.87 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_36 | T21 native IFP available |
T21 selection_import_t21 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -27.3469 | -1.01701 | 17 | 8 | Pose |
| GemmaOHDUnisi_36 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -21.2439 | -1.05744 | 14 | 6 | Pose |
| GemmaOHDUnisi_36 | T22 native IFP available |
T22 selection_import_t22 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -26.5805 | -1.06073 | 21 | 8 | Pose |
| GemmaOHDUnisi_36 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -19.6333 | -0.693471 | 13 | 4 | Pose |
| GemmaOHDUnisi_36 | T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.9867 | -0.869189 | 18 | 6 | Pose |
| GemmaOHDUnisi_36 | T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -37.1559 | -1.28064 | 15 | 6 | Pose |
| GemmaOHDUnisi_36 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -16.9261 | -0.895256 | 16 | 5 | Pose |
| GemmaOHDUnisi_36 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -24.4899 | -0.928736 | 14 | 6 | Pose |
| GemmaOHDUnisi_36 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -17.359 | -0.777914 | 14 | 4 | Pose |
| GemmaOHDUnisi_36 | T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -29.5785 | -1.08489 | 21 | 6 | Pose |
| GemmaOHDUnisi_36 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -20.4118 | -0.778291 | 17 | 8 | Pose |