8 compounds in matrix
10 best compound-target hits listed
10 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 | T11 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.922 | 0.863 | 2 | 0.92 | 0.80 | ||||||||
|
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.915 | 0.915 | 1 | 0.91 | |||||||||
|
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.886 | 0.886 | 1 | 0.89 | |||||||||
|
OSA_Lib_43
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.861 | 0.861 | 1 | 0.86 | |||||||||
|
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.859 | 0.859 | 1 | 0.86 | |||||||||
|
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.829 | 0.809 | 2 | 0.79 | 0.83 | ||||||||
|
OSA_Lib_43
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.819 | 0.819 | 1 | 0.82 | |||||||||
|
OSA_Lib_43
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.786 | 0.786 | 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_43 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -27.1071 | -0.763512 | 20 | 4 | Pose |
| OSA_Lib_43 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)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 | -23.1346 | -0.697015 | 17 | 8 | Pose |
| OSA_Lib_43 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T21 native IFP available |
T21 selection_import_t21 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -23.0492 | -0.679749 | 16 | 6 | Pose |
| OSA_Lib_43 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -7.77951 | -0.72047 | 21 | 1 | Pose |
| OSA_Lib_43 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -14.3967 | -0.701244 | 12 | 4 | Pose |
| OSA_Lib_43 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -12.6493 | -0.633522 | 15 | 2 | Pose |
| OSA_Lib_43 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -21.1926 | -0.708844 | 18 | 2 | Pose |
| OSA_Lib_43 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -24.5526 | -0.713481 | 19 | 3 | Pose |
| OSA_Lib_43 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -22.1539 | -0.697339 | 15 | 4 | Pose |
| OSA_Lib_43 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -19.0268 | -0.694872 | 19 | 3 | Pose |