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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56871323 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -37.8578 | -1.28516 | 19 | 3 | Pose |
| Z56871323 | T09 native IFP available |
T09 selection_import_t09 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -18.2259 | -0.946646 | 15 | 4 | Pose |
| Z56871323 | T18 native IFP available |
T18 selection_import_t18 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -18.8945 | -0.80903 | 11 | 2 | Pose |
| Z56871323 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -38.318 | -1.27376 | 18 | 4 | Pose |