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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30225126 | T11 native IFP available |
T11 selection_import_t11 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -22.7323 | -0.850343 | 17 | 2 | Pose |
| Z30225126 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -27.6808 | -0.865085 | 19 | 2 | Pose |
| Z30225126 | T05 native IFP available |
T05 selection_import_t05 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -26.9927 | -0.969191 | 13 | 5 | Pose |
| Z30225126 | T17 native IFP available |
T17 selection_import_t17 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -23.5134 | -0.716238 | 19 | 5 | Pose |