2 compounds in matrix
5 best compound-target hits listed
5 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56799026 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -31.0499 | -0.978845 | 22 | 15 | Pose |
| Z56799026 | T12 native IFP available |
T12 selection_import_t12 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -35.9853 | -0.931922 | 14 | 8 | Pose |
| Z56799026 | T06 native IFP available |
T06 selection_import_t06 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -18.2866 | -0.802694 | 18 | 2 | Pose |
| Z56799026 | T01 native IFP available |
T01 selection_import_t01 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -27.5257 | -0.867529 | 16 | 4 | Pose |
| Z56799026 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -27.9728 | -0.854865 | 16 | 5 | Pose |