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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44851526 | T06 native IFP available |
T06 selection_import_t06 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -18.7323 | -1.25734 | 15 | 7 | Pose |
| Z44851526 | T07 native IFP available |
T07 selection_import_t07 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -30.5709 | -1.66093 | 14 | 6 | Pose |
| Z44851526 | T13 native IFP available |
T13 selection_import_t13 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.2603 | -1.4961 | 14 | 9 | Pose |
| Z44851526 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -22.5892 | -1.14399 | 13 | 6 | Pose |