2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_71 | T22 native IFP available |
T22 selection_import_t22 |
0.856 | 1.000 | 0.587 | native_similarity | final_rank_score | -26.5242 | -0.910949 | 26 | 4 | Pose |
| KB_HAT_71 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.1488 | -0.89956 | 19 | 2 | Pose |
| KB_HAT_71 | T01 native IFP available |
T01 selection_import_t01 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -21.0887 | -0.783554 | 17 | 4 | Pose |
| KB_HAT_71 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -22.6717 | -0.670462 | 13 | 3 | Pose |