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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49596635 | T08 native IFP available |
T08 selection_import_t08 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -35.4425 | -1.13237 | 15 | 5 | Pose |
| Z49596635 | T11 native IFP available |
T11 selection_import_t11 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -18.6929 | -0.846303 | 16 | 7 | Pose |
| Z49596635 | T20 native IFP available |
T20 selection_import_t20 |
0.822 | 1.000 | 0.492 | native_similarity | final_rank_score | -20.2314 | -0.682085 | 7 | 6 | Pose |
| Z49596635 | T03 native IFP available |
T03 selection_import_t03 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -30.3814 | -0.976472 | 12 | 6 | Pose |