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 | T01 |
|---|---|---|---|---|
|
OSA_Lib_376
[H]OCC[N@+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.823 | 0.823 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_376 [H]OCC[N@+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.8682 | -0.975206 | 19 | 3 | Pose |