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 | T11 | T13 |
|---|---|---|---|---|---|
|
Z57170671
[H]N(Cc1ccccc1)c1ccc(S(=O)(=O)N([H])[H])cc1
|
0.903 | 0.891 | 2 | 0.90 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57170671 [H]N(Cc1ccccc1)c1ccc(S(=O)(=O)N([H])[H])cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -24.4274 | -1.38535 | 15 | 5 | Pose |
| Z57170671 [H]N(Cc1ccccc1)c1ccc(S(=O)(=O)N([H])[H])cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -30.5807 | -1.82608 | 18 | 7 | Pose |