8 compounds in matrix
9 best compound-target hits listed
9 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 | T12 | T15 | T16 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_82
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.929 | 0.929 | 1 | 0.93 | ||||||||
|
OSA_Lib_82
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.919 | 0.916 | 2 | 0.91 | 0.92 | |||||||
|
OSA_Lib_82
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.894 | 0.894 | 1 | 0.89 | ||||||||
|
OSA_Lib_82
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.855 | 0.855 | 1 | 0.85 | ||||||||
|
OSA_Lib_82
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.843 | 0.843 | 1 | 0.84 | ||||||||
|
OSA_Lib_82
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.842 | 0.842 | 1 | 0.84 | ||||||||
|
OSA_Lib_82
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.823 | 0.823 | 1 | 0.82 | ||||||||
|
OSA_Lib_82
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.789 | 0.789 | 1 | 0.79 |
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_82 [H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.3286 | -0.6109 | 17 | 4 | Pose |
| OSA_Lib_82 [H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.919 | 1.000 | 0.768 | native_similarity | final_rank_score | -19.6299 | -0.574075 | 17 | 5 | Pose |
| OSA_Lib_82 [H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -22.9592 | -0.641004 | 16 | 9 | Pose |
| OSA_Lib_82 [H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.894 | 0.991 | 0.715 | native_similarity | final_rank_score | -7.52566 | -0.620362 | 17 | 3 | Pose |
| OSA_Lib_82 [H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.855 | 0.982 | 0.617 | native_similarity | final_rank_score | -19.0255 | -0.613124 | 21 | 1 | Pose |
| OSA_Lib_82 [H]OC1CCN(CCC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -13.5646 | -0.424742 | 15 | 1 | Pose |
| OSA_Lib_82 [H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.842 | 1.000 | 0.547 | native_similarity | final_rank_score | -12.3062 | -0.41274 | 13 | 1 | Pose |
| OSA_Lib_82 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.823 | 0.972 | 0.546 | native_similarity | final_rank_score | -16.4077 | -0.408296 | 13 | 3 | Pose |
| OSA_Lib_82 [H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 0.994 | 0.408 | native_similarity | final_rank_score | -16.0495 | -0.494331 | 14 | 3 | Pose |