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 | T09 | T10 | T13 |
|---|---|---|---|---|---|---|
| Z88883356 | 0.964 | 0.873 | 3 | 0.83 | 0.96 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z88883356 | T10 native IFP available |
T10 selection_import_t10 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -23.0081 | -1.12299 | 18 | 11 | Pose |
| Z88883356 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -23.4601 | -1.1572 | 18 | 3 | Pose |
| Z88883356 | T13 native IFP available |
T13 selection_import_t13 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -31.1118 | -1.4188 | 20 | 7 | Pose |