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 | T02 | T04 | T13 |
|---|---|---|---|---|---|---|---|
| Z27728832 | 0.868 | 0.799 | 4 | 0.76 | 0.76 | 0.82 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27728832 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -28.2455 | -1.18142 | 17 | 9 | Pose |
| Z27728832 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -29.2017 | -1.14016 | 12 | 2 | Pose |
| Z27728832 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -27.187 | -1.0814 | 14 | 4 | Pose |
| Z27728832 | T02 native IFP available |
T02 selection_import_t02 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -28.3896 | -1.10387 | 14 | 3 | Pose |