11 compounds in matrix
13 best compound-target hits listed
6 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 | T11 | T15 | T16 | T19 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_11
[H][N+]1([C@]23CC[N@@+]([H])(CCc4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.866 | 0.866 | 1 | 0.87 | |||||
|
OSA_Lib_119
[H]O/N=C1\C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.848 | 0.815 | 2 | 0.85 | 0.78 | ||||
|
OSA_Lib_11
[H][N@@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.835 | 0.835 | 1 | 0.84 | |||||
|
OSA_Lib_112
[H][N+]1([C@]23C[C@H](OC(=O)CN4CCCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.835 | 0.835 | 1 | 0.84 | |||||
|
OSA_Lib_11
[H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.820 | 0.820 | 1 | 0.82 | |||||
|
OSA_Lib_111
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
|
0.816 | 0.816 | 1 | 0.82 | |||||
|
OSA_Lib_118
[H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.803 | 0.803 | 1 | 0.80 | |||||
|
OSA_Lib_118
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.786 | 0.781 | 2 | 0.78 | 0.79 | ||||
|
OSA_Lib_112
[H][N+]1([C@]23C[C@H](OC(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.773 | 0.773 | 1 | 0.77 | |||||
|
OSA_Lib_11
[H][N@@+]1(CCc2ccccc2)CC[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.762 | 0.762 | 1 | 0.76 | |||||
|
OSA_Lib_119
[H]O/N=C1\C[C@]2(N3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.724 | 0.724 | 1 | 0.72 |
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_11 [H][N+]1([C@]23CC[N@@+]([H])(CCc4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -28.6287 | -0.805609 | 20 | 0 | Pose |
| OSA_Lib_119 [H]O/N=C1\C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -26.0674 | -0.942832 | 17 | 3 | Pose |
| OSA_Lib_11 [H][N@@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -19.1977 | -0.705723 | 18 | 1 | Pose |
| OSA_Lib_112 [H][N+]1([C@]23C[C@H](OC(=O)CN4CCCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -20.6237 | -0.655169 | 18 | 1 | Pose |
| OSA_Lib_11 [H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.7765 | -0.771651 | 20 | 0 | Pose |
| OSA_Lib_111 [H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -14.0568 | -0.765375 | 21 | 1 | Pose |
| OSA_Lib_118 [H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -23.6758 | -0.933898 | 14 | 2 | Pose |
| OSA_Lib_118 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.2489 | -0.926927 | 13 | 2 | Pose |
| OSA_Lib_119 [H]O/N=C1\C[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 | -23.1571 | -0.825721 | 14 | 4 | Pose |
| OSA_Lib_118 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -23.471 | -0.952671 | 13 | 2 | Pose |
| OSA_Lib_112 [H][N+]1([C@]23C[C@H](OC(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -23.6005 | -0.664231 | 17 | 2 | Pose |
| OSA_Lib_11 [H][N@@+]1(CCc2ccccc2)CC[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T11 native IFP available |
T11 selection_import_t11 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -22.2196 | -0.712543 | 18 | 0 | Pose |
| OSA_Lib_119 [H]O/N=C1\C[C@]2(N3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -26.0468 | -1.19523 | 21 | 2 | Pose |