5 compounds in matrix
7 best compound-target hits listed
5 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 | T02 | T15 | T16 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_38
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.845 | 0.845 | 1 | 0.84 | ||||
|
OSA_Lib_384
[H]O[C@H]1C[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.835 | 0.809 | 2 | 0.84 | 0.78 | |||
|
OSA_Lib_38
[H][N+]1([C@]23C[C@@H](OC(=O)c4ccncc4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.819 | 0.819 | 1 | 0.82 | ||||
|
OSA_Lib_382
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.818 | 0.800 | 2 | 0.82 | 0.78 | |||
|
OSA_Lib_38
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)c2ccncc2)C3)CCCC1
|
0.793 | 0.793 | 1 | 0.79 |
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_38 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccncc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -13.0263 | -0.754798 | 21 | 1 | Pose |
| OSA_Lib_384 [H]O[C@H]1C[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.5493 | -0.882413 | 14 | 5 | Pose |
| OSA_Lib_38 [H][N+]1([C@]23C[C@@H](OC(=O)c4ccncc4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T22 native IFP available |
T22 selection_import_t22 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -22.2277 | -1.01665 | 22 | 7 | Pose |
| OSA_Lib_382 [H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -23.9028 | -0.888329 | 13 | 4 | Pose |
| OSA_Lib_38 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)c2ccncc2)C3)CCCC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -15.2131 | -0.635428 | 14 | 4 | Pose |
| OSA_Lib_382 [H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -23.2099 | -0.865006 | 14 | 4 | Pose |
| OSA_Lib_384 [H]O[C@H]1C[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.6255 | -0.89884 | 14 | 5 | Pose |