2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44349777 | T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -29.8407 | -1.05115 | 17 | 13 | Pose |
| Z44349777 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.794 | native_similarity | final_rank_score | -26.4254 | -1.11155 | 16 | 14 | Pose |
| Z44349777 | T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -24.9179 | -0.999031 | 16 | 7 | Pose |
| Z44349777 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -25.3587 | -0.839966 | 13 | 9 | Pose |