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 | T02 | T03 | T10 | T11 | T12 | T15 | T16 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
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
|
0.936 | 0.936 | 1 | 0.94 | |||||||||
|
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
|
0.932 | 0.932 | 1 | 0.93 | |||||||||
|
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
|
0.906 | 0.841 | 2 | 0.91 | 0.78 | ||||||||
|
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
|
0.879 | 0.879 | 1 | 0.88 | |||||||||
|
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
|
0.848 | 0.845 | 2 | 0.85 | 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
|
0.838 | 0.838 | 1 | 0.84 | |||||||||
|
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
|
0.825 | 0.825 | 1 | 0.83 | |||||||||
|
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
|
0.817 | 0.817 | 1 | 0.82 |
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_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 dockmulti_91311c650f2e_T20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -15.5854 | -0.340456 | 10 | 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 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.932 | 0.990 | 0.824 | native_similarity | final_rank_score | -24.8958 | -0.616642 | 13 | 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 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.906 | 1.000 | 0.730 | native_similarity | final_rank_score | -21.5267 | -0.595397 | 20 | 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 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -16.1038 | -0.603714 | 17 | 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 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -20.7331 | -0.564156 | 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 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -16.8139 | -0.550847 | 12 | 7 | 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 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.838 | 0.999 | 0.538 | native_similarity | final_rank_score | -12.3097 | -0.335963 | 10 | 3 | 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 dockmulti_91311c650f2e_T15 |
0.825 | 0.993 | 0.513 | native_similarity | final_rank_score | -20.8905 | -0.4918 | 15 | 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 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -18.191 | -0.539886 | 15 | 3 | 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 dockmulti_91311c650f2e_T16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -15.9258 | -0.461476 | 16 | 1 | Pose |