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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57780858 [H]/N=c1/c(C(=O)N([H])C2CCCC2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -27.7556 | -0.817818 | 18 | 1 | Pose |
| Z57780858 [H]N(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=[N+]([H])[H])C1CCCC1 |
T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.251 | native_similarity | final_rank_score | -30.1451 | -0.991904 | 24 | 3 | Pose |