2 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 | T09 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_314
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.850 | 0.820 | 3 | 0.84 | 0.85 | 0.77 | |
|
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.795 | 0.795 | 1 | 0.80 |
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_314 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -23.8436 | -0.625621 | 20 | 0 | Pose |
| OSA_Lib_314 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.5038 | -0.627082 | 19 | 0 | Pose |
| OSA_Lib_314 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -23.5758 | -0.620625 | 19 | 1 | Pose |
| OSA_Lib_314 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.3162 | -0.543888 | 17 | 1 | Pose |