5 compounds in matrix
5 best compound-target hits listed
5 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 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_87
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCN(C)CC2)C3)CCCC1
|
0.849 | 0.849 | 1 | 0.85 | ||||
|
OSA_Lib_87
[H][N+]1(C)CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.818 | 0.818 | 1 | 0.82 | ||||
|
OSA_Lib_87
[H][N+]1([C@@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.799 | 0.799 | 1 | 0.80 | ||||
|
OSA_Lib_87
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.782 | 0.782 | 1 | 0.78 | ||||
|
OSA_Lib_87
[H][N+]1([C@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.768 | 0.768 | 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_87 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCN(C)CC2)C3)CCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.849 | 0.985 | 0.599 | native_similarity | final_rank_score | -19.1632 | -0.654868 | 19 | 1 | Pose |
| OSA_Lib_87 [H][N+]1(C)CCN(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.818 | 0.964 | 0.546 | native_similarity | final_rank_score | -13.8249 | -0.455124 | 13 | 3 | Pose |
| OSA_Lib_87 [H][N+]1([C@@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.799 | 0.997 | 0.431 | native_similarity | final_rank_score | -11.7908 | -0.341943 | 8 | 1 | Pose |
| OSA_Lib_87 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)CN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -12.7097 | -0.441688 | 14 | 0 | Pose |
| OSA_Lib_87 [H][N+]1([C@]23C[C@H](OC(=O)CN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -19.1159 | -0.536274 | 16 | 1 | Pose |