1 compounds in matrix
3 best compound-target hits listed
3 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 | T02 | T17 | T19 |
|---|---|---|---|---|---|---|
| Z52584496 | 0.848 | 0.792 | 3 | 0.85 | 0.77 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z52584496 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.3181 | -0.947549 | 18 | 2 | Pose |
| Z52584496 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.8923 | -0.88101 | 17 | 5 | Pose |
| Z52584496 | T19 native IFP available |
T19 selection_import_t19 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -30.0041 | -1.16388 | 21 | 11 | Pose |