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 | T02 | T07 |
|---|---|---|---|---|---|
| Z56802399 | 0.869 | 0.856 | 2 | 0.87 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56802399 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -24.6968 | -0.944166 | 17 | 1 | Pose |
| Z56802399 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -25.6943 | -1.11656 | 16 | 1 | Pose |