23 compounds in matrix
31 best compound-target hits listed
11 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 | T03 | T10 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_71
[H][N+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3ccc(OC)cc3)[C@@H]1[C@H](c1ccc(OC)cc1)C2
|
0.923 | 0.923 | 1 | 0.92 | ||||||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.915 | 0.915 | 1 | 0.91 | ||||||||||
|
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.908 | 0.827 | 4 | 0.91 | 0.79 | 0.78 | 0.84 | |||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.891 | 0.891 | 1 | 0.89 | ||||||||||
|
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.885 | 0.885 | 1 | 0.89 | ||||||||||
|
OSA_Lib_77
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.875 | 0.875 | 1 | 0.88 | ||||||||||
|
OSA_Lib_78
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.848 | 0.848 | 1 | 0.85 | ||||||||||
|
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.843 | 0.843 | 1 | 0.84 | ||||||||||
|
OSA_Lib_78
[H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.841 | 0.841 | 1 | 0.84 | ||||||||||
|
OSA_Lib_76
[H][N+]1(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCCC1
|
0.830 | 0.830 | 1 | 0.83 | ||||||||||
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.827 | 0.827 | 1 | 0.83 | ||||||||||
|
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.823 | 0.821 | 2 | 0.82 | 0.82 | |||||||||
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.820 | 0.818 | 2 | 0.82 | 0.82 | |||||||||
|
OSA_Lib_7
[H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.807 | 0.800 | 2 | 0.79 | 0.81 | |||||||||
|
OSA_Lib_78
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.804 | 0.804 | 1 | 0.80 | ||||||||||
|
OSA_Lib_72
[H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Br)cc3)[C@H]1[C@@H](c1ccc(Br)cc1)C2
|
0.803 | 0.790 | 2 | 0.78 | 0.80 | |||||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.798 | 0.798 | 1 | 0.80 | ||||||||||
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.792 | 0.792 | 1 | 0.79 | ||||||||||
|
OSA_Lib_74
[H][N+](C)(C)[C@]12CC[N@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2
|
0.786 | 0.781 | 2 | 0.78 | 0.79 | |||||||||
|
OSA_Lib_76
[H][N+]1(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCCC1
|
0.776 | 0.776 | 1 | 0.78 | ||||||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.771 | 0.771 | 1 | 0.77 | ||||||||||
|
OSA_Lib_75
[H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.763 | 0.763 | 1 | 0.76 | ||||||||||
|
OSA_Lib_71
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@@H](c3ccc(OC)cc3)[C@H]1[C@H](c1ccc(OC)cc1)C2
|
0.745 | 0.745 | 1 | 0.74 |
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_71 [H][N+]1([H])CC[C@@]2([N+]([H])(C)C)C[C@H](c3ccc(OC)cc3)[C@@H]1[C@H](c1ccc(OC)cc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -24.2696 | -0.917898 | 18 | 4 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -24.9909 | -0.746091 | 17 | 6 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -22.0288 | -0.695614 | 18 | 7 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -16.847 | -0.754822 | 16 | 6 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T21 native IFP available |
T21 selection_import_t21 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.0343 | -0.688986 | 17 | 5 | Pose |
| OSA_Lib_77 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -26.9352 | -0.857331 | 21 | 1 | Pose |
| OSA_Lib_78 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.3876 | -0.748739 | 20 | 1 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.843 | 1.000 | 0.553 | native_similarity | final_rank_score | -23.6077 | -0.628832 | 19 | 3 | Pose |
| OSA_Lib_78 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -22.9741 | -0.551435 | 13 | 4 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T22 native IFP available |
T22 selection_import_t22 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -25.56 | -0.812608 | 22 | 9 | Pose |
| OSA_Lib_76 [H][N+]1(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -17.7804 | -0.765966 | 21 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -25.4041 | -0.849662 | 20 | 0 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.3912 | -0.77861 | 19 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -18.1005 | -0.650554 | 9 | 2 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.1999 | -0.706086 | 20 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -25.977 | -0.825886 | 18 | 2 | Pose |
| OSA_Lib_7 [H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.1026 | -0.859993 | 13 | 2 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.4203 | -0.661161 | 16 | 2 | Pose |
| OSA_Lib_72 [H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Br)cc3)[C@H]1[C@@H](c1ccc(Br)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -24.4565 | -0.961942 | 14 | 2 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -25.251 | -0.824522 | 18 | 2 | Pose |
| OSA_Lib_7 [H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.1574 | -0.910043 | 14 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.8323 | -0.767597 | 17 | 2 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.2975 | -0.624276 | 18 | 2 | Pose |
| OSA_Lib_74 [H][N+](C)(C)[C@]12CC[N@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[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 | -27.4408 | -0.834446 | 13 | 3 | Pose |
| OSA_Lib_74 [H][N+](C)(C)[C@]12CC[N@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[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 | -26.48 | -0.816593 | 13 | 3 | Pose |
| OSA_Lib_72 [H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3ccc(Br)cc3)[C@H]1[C@@H](c1ccc(Br)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -23.9833 | -0.965763 | 13 | 2 | Pose |
| OSA_Lib_78 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -12.252 | -0.596335 | 13 | 3 | Pose |
| OSA_Lib_76 [H][N+]1(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.4728 | -0.678809 | 16 | 2 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -26.0544 | -0.690038 | 15 | 4 | Pose |
| OSA_Lib_75 [H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.2683 | -0.803186 | 14 | 1 | Pose |
| OSA_Lib_71 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@@H](c3ccc(OC)cc3)[C@H]1[C@H](c1ccc(OC)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -22.5095 | -0.877158 | 14 | 4 | Pose |