1 compounds in matrix
1 best compound-target hits listed
1 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 | T14 |
|---|---|---|---|---|
|
1NJJ
[H]O[C@@]1(C([H])([H])[H])C([H])([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])([C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])[N+]([H])([H])[H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])[C@@]2([H])[N+]([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])[N+]([H])([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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1NJJ [H]O[C@@]1(C([H])([H])[H])C([H])([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])([C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])[N+]([H])([H])[H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])[C@@]2([H])[N+]([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])[N+]([H])([H])C([H])([H])[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
1.000 | - | 1.000 | native_similarity | - | - | - | 15 | 7 | Pose |