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 | T03 | T05 | T10 |
|---|---|---|---|---|---|---|
| Z17617106 | 0.867 | 0.837 | 3 | 0.80 | 0.84 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z17617106 | T10 native IFP available |
T10 selection_import_t10 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -25.9899 | -0.86034 | 15 | 13 | Pose |
| Z17617106 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -22.2757 | -0.868756 | 14 | 7 | Pose |
| Z17617106 | T03 native IFP available |
T03 selection_import_t03 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -24.0545 | -0.868593 | 16 | 3 | Pose |