2 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 | T07 | T08 |
|---|---|---|---|---|---|
|
Z1521553982
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)nc12
|
0.953 | 0.953 | 1 | 0.95 | |
|
Z1521553982
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
|
0.908 | 0.908 | 1 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553982 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)nc12 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -35.4233 | -1.07633 | 20 | 14 | Pose |
| Z1521553982 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N([H])[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -38.5514 | -1.13831 | 19 | 9 | Pose |