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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z14242918 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -23.6356 | -0.892532 | 17 | 5 | Pose |
| Z14242918 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -22.4184 | -0.892561 | 17 | 4 | Pose |
| Z14242918 | T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -19.1825 | -0.749386 | 16 | 6 | Pose |
| Z14242918 | T02 native IFP available |
T02 selection_import_t02 |
0.745 | 1.000 | 0.273 | native_similarity | final_rank_score | -25.2704 | -0.856365 | 13 | 4 | Pose |