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 | T01 | T02 | T03 | T15 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_231
[H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.866 | 0.866 | 1 | 0.87 | |||
|
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.830 | 0.830 | 1 | 0.83 | |||
|
OSA_Lib_231
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.827 | 0.827 | 1 | 0.83 | |||
|
OSA_Lib_231
[H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.809 | 0.809 | 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_231 [H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.7734 | -0.786355 | 20 | 0 | Pose |
| OSA_Lib_231 [H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -24.7244 | -0.809958 | 21 | 1 | Pose |
| OSA_Lib_231 [H][N+]1(C)CCN(CC[N@+]2([H])CC[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -23.9835 | -0.85085 | 20 | 0 | Pose |
| OSA_Lib_231 [H][N+](C)(C)[C@]12CCN(CCN3CCN(C)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.9468 | -0.711918 | 15 | 2 | Pose |