3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56791336 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -34.9559 | -0.835046 | 17 | 10 | Pose |
| Z56791336 | T11 native IFP available |
T11 selection_import_t11 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -32.3329 | -0.7484 | 19 | 3 | Pose |
| Z56791336 | T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -24.6598 | -0.76085 | 20 | 3 | Pose |
| Z56791336 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -23.111 | -0.801464 | 18 | 2 | Pose |