1 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.
| Compound | Best | Mean | Targets | T18 | T22 |
|---|---|---|---|---|---|
|
KB_HAT_167
[H]N(Cc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)c1ccc([N+](=O)O)s1
|
0.936 | 0.846 | 2 | 0.76 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_167 [H]N(Cc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)c1ccc([N+](=O)O)s1 |
T22 native IFP available |
T22 selection_import_t22 |
0.936 | 1.000 | 0.818 | native_similarity | final_rank_score | -30.7509 | -1.49307 | 22 | 10 | Pose |
| KB_HAT_167 [H]N(Cc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)c1ccc([N+](=O)O)s1 |
T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.3813 | -0.939851 | 14 | 7 | Pose |