1 compounds in matrix
2 best compound-target hits listed
2 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.
| Compound | Best | Mean | Targets | T10 | T21 |
|---|---|---|---|---|---|
| Z1274773112 | 0.954 | 0.951 | 2 | 0.95 | 0.95 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1274773112 | T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -21.8819 | -1.68549 | 14 | 11 | Pose |
| Z1274773112 | T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -20.6199 | -1.61284 | 18 | 12 | Pose |