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 | T12 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_81
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.941 | 0.941 | 1 | 0.94 | |||||||||
|
OSA_Lib_81
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.894 | 0.894 | 1 | 0.89 | |||||||||
|
OSA_Lib_81
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.894 | 0.894 | 1 | 0.89 | |||||||||
|
OSA_Lib_81
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.890 | 0.890 | 1 | 0.89 | |||||||||
|
OSA_Lib_81
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.850 | 0.818 | 2 | 0.85 | 0.79 | ||||||||
|
OSA_Lib_81
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.835 | 0.835 | 1 | 0.84 | |||||||||
|
OSA_Lib_81
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.820 | 0.820 | 1 | 0.82 | |||||||||
|
OSA_Lib_81
[H]O[C@H]1CC[N@@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.789 | 0.772 | 2 | 0.79 | 0.76 |
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_81 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -23.0298 | -0.835326 | 18 | 8 | Pose |
| OSA_Lib_81 [H]OC1CCN(CCC(=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 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -28.3258 | -0.774733 | 19 | 3 | Pose |
| OSA_Lib_81 [H]OC1CCN(CCC(=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 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -19.2281 | -0.705079 | 16 | 8 | Pose |
| OSA_Lib_81 [H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -25.4668 | -0.737886 | 17 | 5 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -19.2419 | -0.713031 | 20 | 1 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -22.5626 | -0.646048 | 18 | 1 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.2528 | -0.672378 | 20 | 2 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@@+]([H])(CCC(=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 | -26.977 | -0.719505 | 18 | 3 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -21.2626 | -0.599605 | 19 | 3 | Pose |
| OSA_Lib_81 [H]O[C@H]1CC[N@@+]([H])(CCC(=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 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -18.517 | -0.540884 | 14 | 3 | Pose |