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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49907521 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -20.2137 | -1.09541 | 18 | 9 | Pose |
| Z49907521 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -26.5546 | -1.3492 | 10 | 4 | Pose |
| Z49907521 | T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -29.331 | -1.41826 | 16 | 5 | Pose |
| Z49907521 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -25.3512 | -1.09661 | 17 | 4 | Pose |