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 | T10 | T11 |
|---|---|---|---|---|---|---|
|
Z56976985
[H]N(/N=C\c1ccc(Cl)cc1)C(=O)c1cc(-c2ccc(C)o2)nn1[H]
|
0.887 | 0.851 | 3 | 0.80 | 0.89 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56976985 [H]N(/N=C\c1ccc(Cl)cc1)C(=O)c1cc(-c2ccc(C)o2)nn1[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -14.0914 | -1.03455 | 14 | 9 | Pose |
| Z56976985 [H]N(/N=C\c1ccc(Cl)cc1)C(=O)c1cc(-c2ccc(C)o2)nn1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -19.3016 | -1.04018 | 11 | 6 | Pose |
| Z56976985 [H]N(/N=C\c1ccc(Cl)cc1)C(=O)c1cc(-c2ccc(C)o2)nn1[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -28.7925 | -1.22375 | 18 | 2 | Pose |