3 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49582855 | T10 native IFP available |
T10 selection_import_t10 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -21.8943 | -0.854175 | 15 | 14 | Pose |
| Z49582855 | T04 native IFP available |
T04 selection_import_t04 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -19.5382 | -0.73328 | 14 | 2 | Pose |
| Z49582855 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -13.936 | -0.651954 | 9 | 6 | Pose |
| Z49582855 | T19 native IFP available |
T19 selection_import_t19 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -29.4876 | -0.992687 | 20 | 8 | Pose |
| Z49582855 | T03 native IFP available |
T03 selection_import_t03 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -18.1042 | -0.833233 | 9 | 4 | Pose |