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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC324 | T22 native IFP available |
T22 selection_import_t22 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -34.828 | -1.82522 | 20 | 12 | Pose |
| TC324 | T10 native IFP available |
T10 selection_import_t10 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -22.5713 | -1.21942 | 16 | 9 | Pose |
| TC324 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -22.9226 | -1.28642 | 18 | 4 | Pose |