1 compounds in matrix
4 best compound-target hits listed
4 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 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|
| Z57281539 | 0.882 | 0.839 | 4 | 0.83 | 0.77 | 0.88 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57281539 | T21 native IFP available |
T21 selection_import_t21 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -25.8745 | -1.26973 | 16 | 6 | Pose |
| Z57281539 | T17 native IFP available |
T17 selection_import_t17 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -21.4419 | -1.07823 | 11 | 4 | Pose |
| Z57281539 | T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -24.7705 | -1.27465 | 16 | 4 | Pose |
| Z57281539 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.8267 | -1.03864 | 12 | 6 | Pose |