1 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.
| Compound | Best | Mean | Targets | T01 | T05 | T06 |
|---|---|---|---|---|---|---|
| Z20229397 | 0.838 | 0.806 | 3 | 0.77 | 0.84 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20229397 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -31.9445 | -1.15763 | 10 | 4 | Pose |
| Z20229397 | T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -23.0554 | -0.993997 | 16 | 1 | Pose |
| Z20229397 | T01 native IFP available |
T01 selection_import_t01 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -25.8219 | -1.15249 | 15 | 4 | Pose |