2 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28174049 [H]O/C(c1c[n+](-c2ccccc2)n([H])c1-c1cccc(OC)c1)=[N+](/[H])c1nccs1 |
T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -22.8684 | -1.0027 | 11 | 3 | Pose |
| Z28174049 [H]O/C(c1c[n+](-c2ccccc2)n([H])c1-c1cccc(OC)c1)=[N+](/[H])c1nccs1 |
T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -29.6882 | -1.12849 | 18 | 4 | Pose |
| Z28174049 [H]N(C(=O)c1cn(-c2ccccc2)nc1-c1cccc(OC)c1)c1nccs1 |
T19 native IFP available |
T19 selection_import_t19 |
0.694 | 1.000 | 0.125 | native_similarity | final_rank_score | -32.3662 | -1.17748 | 20 | 6 | Pose |