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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57388696 | T10 native IFP available |
T10 selection_import_t10 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -20.5007 | -1.21213 | 16 | 14 | Pose |
| Z57388696 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -29.9402 | -1.21286 | 15 | 13 | Pose |
| Z57388696 | T04 native IFP available |
T04 selection_import_t04 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -22.6298 | -1.05044 | 9 | 5 | Pose |
| Z57388696 | T03 native IFP available |
T03 selection_import_t03 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -20.1188 | -1.16064 | 12 | 4 | Pose |