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_359
[H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.819 | 0.819 | 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_359 [H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.0011 | -0.818546 | 18 | 1 | Pose |