4 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 | T02 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.896 | 0.896 | 1 | 0.90 | |||
|
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.862 | 0.862 | 1 | 0.86 | |||
|
OSA_Lib_54
[H]N([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.825 | 0.825 | 1 | 0.82 | |||
|
OSA_Lib_54
[H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.824 | 0.824 | 1 | 0.82 |
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_54 [H][N+]([H])([H])CC(=O)O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.896 | 0.997 | 0.710 | native_similarity | final_rank_score | -12.1255 | -0.471969 | 11 | 4 | Pose |
| OSA_Lib_54 [H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -22.3813 | -0.778936 | 22 | 2 | Pose |
| OSA_Lib_54 [H]N([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -19.4111 | -0.66752 | 14 | 4 | Pose |
| OSA_Lib_54 [H][N+]([H])([H])CC(=O)O[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.5953 | -0.700713 | 16 | 1 | Pose |