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 | T01 | T22 |
|---|---|---|---|---|---|
|
OSA_Lib_29
[H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)c3ccncc3)C1)[C@H](c1ccccc1)C2
|
0.820 | 0.820 | 1 | 0.82 | |
|
OSA_Lib_29
[H][N+](C)(C)[C@]12C[C@@H](OC(=O)c3ccncc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
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_29 [H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)c3ccncc3)C1)[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -14.5381 | -0.797413 | 20 | 2 | Pose |
| OSA_Lib_29 [H][N+](C)(C)[C@]12C[C@@H](OC(=O)c3ccncc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -21.565 | -1.01526 | 22 | 7 | Pose |