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 | T03 | T09 |
|---|---|---|---|---|---|
|
3CL9
[H]C1=C(C([H])([H])N(c2c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c2[H])C([H])([H])[H])[N]C2=C(N([H])[H])N=C(N([H])[H])N([H])C2=N1
|
1.000 | 1.000 | 1 | 1.00 | |
|
3CL9
[H]c1nc2nc(N([H])[H])nc(N([H])[H])c2nc1C([H])([H])N(c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H])C([H])([H])[H]
|
1.000 | 1.000 | 1 | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3CL9 [H]C1=C(C([H])([H])N(c2c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c2[H])C([H])([H])[H])[N]C2=C(N([H])[H])N=C(N([H])[H])N([H])C2=N1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
1.000 | - | 1.000 | native_similarity | - | - | - | 20 | 9 | Pose |
| 3CL9 [H]c1nc2nc(N([H])[H])nc(N([H])[H])c2nc1C([H])([H])N(c1c([H])c([H])c(C(=O)N([H])[C@]([H])(C([O])=O)C([H])([H])C([H])([H])C([O])=O)c([H])c1[H])C([H])([H])[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
1.000 | - | 1.000 | native_similarity | - | - | - | 21 | 9 | Pose |