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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC94 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -28.5374 | -0.808036 | 20 | 4 | Pose |
| TC94 | T11 native IFP available |
T11 selection_import_t11 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.2788 | -0.850516 | 22 | 4 | Pose |
| TC94 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.0722 | -0.657832 | 15 | 6 | Pose |
| TC94 | T17 native IFP available |
T17 selection_import_t17 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -21.9569 | -0.693987 | 19 | 5 | Pose |