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 | T10 | T12 | T17 | T21 |
|---|---|---|---|---|---|---|---|
| Z55466823 | 0.949 | 0.896 | 4 | 0.94 | 0.95 | 0.77 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z55466823 | T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -29.6107 | -1.17655 | 16 | 15 | Pose |
| Z55466823 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -22.4069 | -1.03848 | 17 | 16 | Pose |
| Z55466823 | T21 native IFP available |
T21 selection_import_t21 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -24.0552 | -0.969471 | 16 | 13 | Pose |
| Z55466823 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.0301 | -0.834271 | 17 | 4 | Pose |