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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49596752 | T10 native IFP available |
T10 selection_import_t10 |
0.899 | 1.000 | 0.713 | native_similarity | final_rank_score | -27.4746 | -0.85644 | 14 | 9 | Pose |
| Z49596752 | T22 native IFP available |
T22 selection_import_t22 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -31.8957 | -1.12005 | 24 | 10 | Pose |
| Z49596752 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -26.0225 | -0.96932 | 14 | 8 | Pose |
| Z49596752 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -18.9799 | -0.648238 | 6 | 6 | Pose |