2 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 | T11 | T15 |
|---|---|---|---|---|---|---|
|
Z803081352
[H]n1cnc2ncnc(N3CCO[C@H](C[N+]([H])([H])[H])C3)c21
|
0.855 | 0.807 | 2 | 0.85 | 0.76 | |
|
Z803081352
[H]N([H])C[C@@H]1CN(c2ncnc3c2ncn3[H])CCO1
|
0.845 | 0.845 | 1 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z803081352 [H]n1cnc2ncnc(N3CCO[C@H](C[N+]([H])([H])[H])C3)c21 |
T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -27.5861 | -1.69941 | 13 | 8 | Pose |
| Z803081352 [H]N([H])C[C@@H]1CN(c2ncnc3c2ncn3[H])CCO1 |
T11 native IFP available |
T11 selection_import_t11 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -18.6668 | -1.38937 | 11 | 6 | Pose |
| Z803081352 [H]n1cnc2ncnc(N3CCO[C@H](C[N+]([H])([H])[H])C3)c21 |
T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.8057 | -1.37484 | 13 | 6 | Pose |