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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC258 | T13 native IFP available |
T13 selection_import_t13 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -25.0634 | -0.930383 | 19 | 14 | Pose |
| TC258 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -27.4446 | -0.937615 | 17 | 7 | Pose |
| TC258 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.4534 | -0.863085 | 18 | 6 | Pose |