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 | T03 | T09 |
|---|---|---|---|---|---|
|
Z27832296
[H]N(CCC(=O)N([H])c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)C(=O)c1ccc(Br)cc1
|
0.867 | 0.858 | 2 | 0.85 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27832296 [H]N(CCC(=O)N([H])c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)C(=O)c1ccc(Br)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -25.6571 | -0.811015 | 20 | 2 | Pose |
| Z27832296 [H]N(CCC(=O)N([H])c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)C(=O)c1ccc(Br)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.009 | -0.871121 | 20 | 2 | Pose |