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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T11 native IFP available |
T11 selection_import_t11 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -21.4192 | -0.947248 | 12 | 7 | Pose |
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -32.721 | -1.36498 | 21 | 7 | Pose |