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 | T11 | T12 |
|---|---|---|---|---|---|
| Z48961169 | 0.936 | 0.906 | 2 | 0.88 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z48961169 | T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.816 | native_similarity | final_rank_score | -32.9377 | -0.996293 | 17 | 12 | Pose |
| Z48961169 | T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -23.8571 | -1.02524 | 15 | 3 | Pose |