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 | T08 | T16 |
|---|---|---|---|---|---|
| Z45762216 | 0.825 | 0.814 | 2 | 0.80 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45762216 | T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -24.9734 | -0.82633 | 14 | 2 | Pose |
| Z45762216 | T08 native IFP available |
T08 selection_import_t08 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -36.3225 | -1.20189 | 16 | 3 | Pose |