2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49542045 [H]N(/N=C(/C)c1ccncc1)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)O |
T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -26.3207 | -0.918027 | 18 | 9 | Pose |
| Z49542045 [H]N(/N=C(\C)c1ccncc1)c1ccc(S(=O)(=O)N([H])c2ccc(OC)cc2)cc1[N+](=O)O |
T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -29.7112 | -1.03081 | 15 | 9 | Pose |