1 compounds in matrix
5 best compound-target hits listed
5 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 | T07 | T09 | T10 | T11 | T14 |
|---|---|---|---|---|---|---|---|---|
|
Z56887099
[H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1
|
0.877 | 0.824 | 5 | 0.85 | 0.75 | 0.87 | 0.88 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56887099 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -19.2697 | -0.724726 | 15 | 5 | Pose |
| Z56887099 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -23.1817 | -0.731588 | 14 | 7 | Pose |
| Z56887099 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -25.8045 | -0.934817 | 18 | 5 | Pose |
| Z56887099 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -16.7223 | -0.683503 | 11 | 4 | Pose |
| Z56887099 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O)c1ccc(OC)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -22.7184 | -0.785555 | 16 | 3 | Pose |