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 | T18 |
|---|---|---|---|---|---|
|
Z56902983
[H]N(CCc1cn([H])c2ccccc12)c1nc(N2CCN(c3ccc([N+](=O)O)cc3)CC2)nc2ccccc12
|
0.913 | 0.859 | 2 | 0.91 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56902983 [H]N(CCc1cn([H])c2ccccc12)c1nc(N2CCN(c3ccc([N+](=O)O)cc3)CC2)nc2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -26.9904 | -0.763451 | 21 | 3 | Pose |
| Z56902983 [H]N(CCc1cn([H])c2ccccc12)c1nc(N2CCN(c3ccc([N+](=O)O)cc3)CC2)nc2ccccc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.9717 | -0.572192 | 16 | 3 | Pose |