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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z47741866 | T03 native IFP available |
T03 selection_import_t03 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -25.774 | -1.1141 | 16 | 8 | Pose |
| Z47741866 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.4634 | -1.02842 | 19 | 7 | Pose |
| Z47741866 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -21.7495 | -0.931065 | 17 | 6 | Pose |
| Z47741866 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -19.1442 | -0.868198 | 11 | 8 | Pose |