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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56174643 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -23.2379 | -0.966798 | 12 | 5 | Pose |
| Z56174643 | T13 native IFP available |
T13 selection_import_t13 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -22.5474 | -1.0909 | 15 | 7 | Pose |
| Z56174643 | T14 native IFP available |
T14 selection_import_t14 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -20.4783 | -0.842593 | 9 | 5 | Pose |
| Z56174643 | T19 native IFP available |
T19 selection_import_t19 |
0.711 | 1.000 | 0.173 | native_similarity | final_rank_score | -27.3343 | -1.29648 | 19 | 4 | Pose |