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 | T03 | T17 | T22 |
|---|---|---|---|---|---|---|
| Z27664401 | 0.854 | 0.787 | 3 | 0.76 | 0.75 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27664401 | T22 native IFP available |
T22 selection_import_t22 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -29.9059 | -0.912077 | 21 | 8 | Pose |
| Z27664401 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -27.0976 | -0.84421 | 12 | 2 | Pose |
| Z27664401 | T17 native IFP available |
T17 selection_import_t17 |
0.746 | 1.000 | 0.275 | native_similarity | final_rank_score | -19.0293 | -0.752619 | 23 | 6 | Pose |