5 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 | T12 | T15 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_84
[H]O[C@H]1CC[N@@+]([H])(CCC(=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 | 0.898 | 3 | 0.87 | 0.91 | 0.91 | |||||
|
OSA_Lib_84
[H]O[C@H]1CC[N@+]([H])(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.903 | 0.903 | 1 | 0.90 | |||||||
|
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.881 | 0.881 | 1 | 0.88 | |||||||
|
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.840 | 0.833 | 2 | 0.84 | 0.83 | ||||||
|
OSA_Lib_84
[H]OC1CCN(CCC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.801 | 0.801 | 1 | 0.80 |
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_84 [H]O[C@H]1CC[N@@+]([H])(CCC(=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 | -19.2462 | -0.579549 | 17 | 8 | Pose |
| OSA_Lib_84 [H]O[C@H]1CC[N@@+]([H])(CCC(=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 |
0.912 | 0.977 | 0.793 | native_similarity | final_rank_score | -16.3273 | -0.661308 | 19 | 3 | Pose |
| OSA_Lib_84 [H]O[C@H]1CC[N@+]([H])(CCC(=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 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -21.0267 | -0.615933 | 16 | 5 | Pose |
| OSA_Lib_84 [H]OC1CCN(CCC(=O)O[C@@H]2C[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -23.9501 | -0.702774 | 19 | 6 | Pose |
| OSA_Lib_84 [H]O[C@H]1CC[N@@+]([H])(CCC(=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 |
0.866 | 0.968 | 0.675 | native_similarity | final_rank_score | -14.0415 | -0.596839 | 19 | 4 | Pose |
| OSA_Lib_84 [H]OC1CCN(CCC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.840 | 0.999 | 0.544 | native_similarity | final_rank_score | -17.1943 | -0.501628 | 17 | 1 | Pose |
| OSA_Lib_84 [H]OC1CCN(CCC(=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 |
0.826 | 0.974 | 0.550 | native_similarity | final_rank_score | -12.1653 | -0.371125 | 15 | 1 | Pose |
| OSA_Lib_84 [H]OC1CCN(CCC(=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 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -16.026 | -0.416639 | 12 | 2 | Pose |