1 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.
| Compound | Best | Mean | Targets | T05 | T07 | T12 |
|---|---|---|---|---|---|---|
|
Z56851176
CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
|
0.880 | 0.862 | 3 | 0.83 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56851176 CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S |
T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -27.893 | -1.11296 | 17 | 8 | Pose |
| Z56851176 CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S |
T07 native IFP available |
T07 selection_import_t07 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -26.961 | -1.21394 | 15 | 6 | Pose |
| Z56851176 CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S |
T05 native IFP available |
T05 selection_import_t05 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -27.9845 | -1.1117 | 10 | 5 | Pose |