3 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T05 | T10 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_109
[H][N+]1([C@]23C[C@@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.859 | 0.838 | 2 | 0.82 | 0.86 | ||
|
OSA_Lib_109
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.838 | 0.838 | 1 | 0.84 | |||
|
OSA_Lib_109
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.827 | 0.827 | 1 | 0.83 |
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_109 [H][N+]1([C@]23C[C@@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.7988 | -0.73235 | 13 | 7 | Pose |
| OSA_Lib_109 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -11.7151 | -0.713329 | 19 | 1 | Pose |
| OSA_Lib_109 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -15.6596 | -0.718412 | 20 | 2 | Pose |
| OSA_Lib_109 [H][N+]1([C@]23C[C@@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.2351 | -0.792448 | 11 | 5 | Pose |