2 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 | T06 | T12 | T16 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|
|
Z1924722291
[H]n1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O
|
0.869 | 0.835 | 4 | 0.83 | 0.85 | 0.79 | 0.87 | |
|
Z1924722291
[H]n1nc(O)[n+](-c2ccc(-c3ccc4occc4c3)cc2)c1C[C@@H]1CCN(C(=O)C2CC2)C1
|
0.795 | 0.795 | 1 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1924722291 [H]n1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O |
T22 native IFP available |
T22 selection_import_t22 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -28.8552 | -0.963441 | 22 | 8 | Pose |
| Z1924722291 [H]n1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O |
T12 native IFP available |
T12 selection_import_t12 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -31.2866 | -0.856142 | 18 | 9 | Pose |
| Z1924722291 [H]n1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O |
T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -26.2714 | -0.837146 | 20 | 2 | Pose |
| Z1924722291 [H]n1nc(O)[n+](-c2ccc(-c3ccc4occc4c3)cc2)c1C[C@@H]1CCN(C(=O)C2CC2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -24.2755 | -0.729871 | 16 | 3 | Pose |
| Z1924722291 [H]n1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O |
T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -24.6647 | -0.726559 | 19 | 5 | Pose |