3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16284068 | T20 native IFP available |
T20 selection_import_t20 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -19.1061 | -0.611241 | 15 | 6 | Pose |
| Z16284068 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -24.4003 | -0.773824 | 19 | 5 | Pose |
| Z16284068 | T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -29.1557 | -0.871649 | 15 | 8 | Pose |
| Z16284068 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -22.8398 | -0.687926 | 15 | 5 | Pose |