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.
| Compound | Best | Mean | Targets | T04 | T05 | T07 | T14 |
|---|---|---|---|---|---|---|---|
| Z871871932 | 0.842 | 0.812 | 3 | 0.82 | 0.78 | 0.84 | |
| Z871871932 | 0.778 | 0.778 | 1 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z871871932 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -26.2314 | -2.56855 | 10 | 11 | Pose |
| Z871871932 | T04 native IFP available |
T04 selection_import_t04 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -25.4219 | -2.26229 | 9 | 7 | Pose |
| Z871871932 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -24.1562 | -1.94748 | 10 | 8 | Pose |
| Z871871932 | T05 native IFP available |
T05 selection_import_t05 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -28.2531 | -2.35809 | 7 | 8 | Pose |