2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z68347974 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -26.9196 | -1.13345 | 16 | 8 | Pose |
| Z68347974 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -27.5171 | -1.27071 | 18 | 11 | Pose |
| Z68347974 | T05 native IFP available |
T05 selection_import_t05 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -34.7442 | -1.20434 | 12 | 6 | Pose |