3 compounds in matrix
3 best compound-target hits listed
3 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 |
|---|---|---|---|---|---|---|
|
OSA_Lib_111
[H][N+]1(CC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCCC1
|
0.848 | 0.848 | 1 | 0.85 | ||
|
OSA_Lib_112
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1
|
0.834 | 0.834 | 1 | 0.83 | ||
|
OSA_Lib_111
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCCCC2)C3)CCCCC1
|
0.829 | 0.829 | 1 | 0.83 |
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_111 [H][N+]1(CC(=O)O[C@@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.0781 | -0.62277 | 17 | 1 | Pose |
| OSA_Lib_112 [H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.834 | 0.987 | 0.550 | native_similarity | final_rank_score | -17.7692 | -0.476363 | 15 | 2 | Pose |
| OSA_Lib_111 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CN2CCCCC2)C3)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -19.7137 | -0.599077 | 15 | 2 | Pose |