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 | T17 |
|---|---|---|---|---|---|
|
OSA_Lib_197
[H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2
|
0.809 | 0.809 | 1 | 0.81 | |
|
OSA_Lib_197
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.773 | 0.773 | 1 | 0.77 |
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_197 [H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.5941 | -0.860973 | 19 | 2 | Pose |
| OSA_Lib_197 [H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -20.9519 | -0.696535 | 17 | 2 | Pose |