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 | T09 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|
| Z57783660 | 0.868 | 0.830 | 4 | 0.74 | 0.87 | 0.86 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57783660 | T17 native IFP available |
T17 selection_import_t17 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -23.2863 | -0.70432 | 14 | 3 | Pose |
| Z57783660 | T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -19.4601 | -0.619602 | 7 | 3 | Pose |
| Z57783660 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -31.7936 | -0.999463 | 18 | 10 | Pose |
| Z57783660 | T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -28.3146 | -0.867856 | 14 | 6 | Pose |