6 compounds in matrix
6 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 | T02 | T03 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_86
[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)CCN(C)CC1
|
0.902 | 0.902 | 1 | 0.90 | |||||
|
OSA_Lib_86
[H][N+]1(C)CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.839 | 0.839 | 1 | 0.84 | |||||
|
OSA_Lib_86
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCN(C)CC2)C3)CCCCC1
|
0.828 | 0.828 | 1 | 0.83 | |||||
|
OSA_Lib_86
[H][N+]1([C@@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.820 | 0.820 | 1 | 0.82 | |||||
|
OSA_Lib_86
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.803 | 0.803 | 1 | 0.80 | |||||
|
OSA_Lib_86
[H][N+]1([C@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.774 | 0.774 | 1 | 0.77 |
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_86 [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)CCN(C)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.902 | 0.969 | 0.778 | native_similarity | final_rank_score | -14.0729 | -0.356152 | 12 | 2 | Pose |
| OSA_Lib_86 [H][N+]1(C)CCN(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 |
0.839 | 0.979 | 0.578 | native_similarity | final_rank_score | -20.3042 | -0.702864 | 19 | 3 | Pose |
| OSA_Lib_86 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCN(C)CC2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.828 | 0.986 | 0.534 | native_similarity | final_rank_score | -19.6435 | -0.469127 | 16 | 1 | Pose |
| OSA_Lib_86 [H][N+]1([C@@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -15.8954 | -0.39406 | 9 | 1 | Pose |
| OSA_Lib_86 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.803 | 0.991 | 0.454 | native_similarity | final_rank_score | -12.6968 | -0.69076 | 19 | 1 | Pose |
| OSA_Lib_86 [H][N+]1([C@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.3171 | -0.536864 | 14 | 1 | Pose |