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 | T15 |
|---|---|---|---|---|
|
9IFF
[H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1OC([H])([H])C(=O)N1C([H])([H])C([H])([H])[N+](C([H])([H])[H])C([H])([H])C1([H])[H]
|
0.700 | 0.700 | 1 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 9IFF [H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1OC([H])([H])C(=O)N1C([H])([H])C([H])([H])[N+](C([H])([H])[H])C([H])([H])C1([H])[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.700 | - | 0.700 | native_similarity | - | - | - | 13 | 0 | Pose |