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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56786752 | T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -24.9451 | -1.29144 | 15 | 11 | Pose |
| Z56786752 | T07 native IFP available |
T07 selection_import_t07 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -29.3357 | -1.58974 | 15 | 6 | Pose |
| Z56786752 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -27.7304 | -1.52158 | 13 | 9 | Pose |
| Z56786752 | T04 native IFP available |
T04 selection_import_t04 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -28.7921 | -1.37069 | 11 | 4 | Pose |