2 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC220 | T21 native IFP available |
T21 selection_import_t21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -21.1533 | -0.854144 | 16 | 10 | Pose |
| TC220 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.8628 | -0.760093 | 16 | 3 | Pose |
| TC220 | T05 native IFP available |
T05 selection_import_t05 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -26.1897 | -1.01593 | 18 | 5 | Pose |