3 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_182
[H]N(CCC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.936 | 0.892 | 2 | 0.85 | 0.94 | ||
|
OSA_Lib_182
[H]N(CCC[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.904 | 0.904 | 1 | 0.90 | |||
|
OSA_Lib_182
[H][N+]1(C)CCN([C@]23C[C@H](c4ccccc4)[C@H]([C@H]([N+]([H])([H])CCC[N+]4([H])CCCC4)C2)[C@H](c2ccccc2)C3)CC1
|
0.810 | 0.810 | 1 | 0.81 |
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_182 [H]N(CCC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -13.4807 | -0.359237 | 10 | 2 | Pose |
| OSA_Lib_182 [H]N(CCC[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.904 | 0.982 | 0.760 | native_similarity | final_rank_score | -17.9378 | -0.62423 | 20 | 1 | Pose |
| OSA_Lib_182 [H]N(CCC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.848 | 0.991 | 0.582 | native_similarity | final_rank_score | -16.7321 | -0.513447 | 17 | 4 | Pose |
| OSA_Lib_182 [H][N+]1(C)CCN([C@]23C[C@H](c4ccccc4)[C@H]([C@H]([N+]([H])([H])CCC[N+]4([H])CCCC4)C2)[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.810 | 0.961 | 0.530 | native_similarity | final_rank_score | -20.2225 | -0.562988 | 18 | 0 | Pose |