3 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 | T03 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.827 | 0.827 | 1 | 0.83 | |||
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.820 | 0.818 | 2 | 0.82 | 0.82 | ||
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.792 | 0.792 | 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_70 [H][N+]([H])([H])CCN1CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -25.4041 | -0.849662 | 20 | 0 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -18.1005 | -0.650554 | 9 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -25.977 | -0.825886 | 18 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.8323 | -0.767597 | 17 | 2 | Pose |