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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56782307 | T10 native IFP available |
T10 selection_import_t10 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -26.288 | -0.846767 | 11 | 10 | Pose |
| Z56782307 | T22 native IFP available |
T22 selection_import_t22 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -30.7681 | -1.03725 | 17 | 11 | Pose |
| Z56782307 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -31.721 | -1.16795 | 21 | 5 | Pose |