7 compounds in matrix
8 best compound-target hits listed
8 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 | T14 | T16 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_77
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.917 | 0.917 | 1 | 0.92 | |||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.915 | 0.915 | 1 | 0.91 | |||||||
|
OSA_Lib_77
[H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.891 | 0.883 | 2 | 0.89 | 0.87 | ||||||
|
OSA_Lib_77
[H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.836 | 0.836 | 1 | 0.84 | |||||||
|
OSA_Lib_77
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.820 | 0.820 | 1 | 0.82 | |||||||
|
OSA_Lib_77
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.818 | 0.818 | 1 | 0.82 | |||||||
|
OSA_Lib_77
[H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.807 | 0.807 | 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_77 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.917 | 0.999 | 0.764 | native_similarity | final_rank_score | -18.2279 | -0.622669 | 14 | 5 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -23.3963 | -0.721798 | 17 | 7 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.891 | 0.980 | 0.725 | native_similarity | final_rank_score | -24.2271 | -0.692384 | 22 | 4 | Pose |
| OSA_Lib_77 [H]OC1CCN(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.875 | 0.973 | 0.691 | native_similarity | final_rank_score | -19.9178 | -0.72701 | 16 | 3 | Pose |
| OSA_Lib_77 [H]O[C@H]1CC[N@+]([H])(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.836 | 0.968 | 0.591 | native_similarity | final_rank_score | -16.6188 | -0.462984 | 11 | 3 | Pose |
| OSA_Lib_77 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -16.6525 | -0.532244 | 15 | 4 | Pose |
| OSA_Lib_77 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -19.7637 | -0.493983 | 14 | 3 | Pose |
| OSA_Lib_77 [H]O[C@H]1CC[N@@+]([H])(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -16.0753 | -0.432124 | 11 | 1 | Pose |