6 compounds in matrix
8 best compound-target hits listed
5 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 | T07 | T15 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_354
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.869 | 0.804 | 2 | 0.87 | 0.74 | |||
|
OSA_Lib_35
[H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.823 | 0.823 | 1 | 0.82 | ||||
|
OSA_Lib_359
[H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.819 | 0.819 | 1 | 0.82 | ||||
|
OSA_Lib_35
[H][N+](C)(C)[C@]12C[C@@H](OC(=O)c3ccccc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.819 | 0.819 | 1 | 0.82 | ||||
|
OSA_Lib_355
[H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.801 | 0.773 | 2 | 0.80 | 0.75 | |||
|
OSA_Lib_356
[H]O[C@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.732 | 0.732 | 1 | 0.73 |
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_354 [H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -26.8287 | -0.762985 | 16 | 4 | Pose |
| OSA_Lib_35 [H][N+](C)(C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -14.6673 | -0.802534 | 19 | 2 | Pose |
| OSA_Lib_359 [H][N+]1([C@]23CCN(C(=O)CN4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.0011 | -0.818546 | 18 | 1 | Pose |
| OSA_Lib_35 [H][N+](C)(C)[C@]12C[C@@H](OC(=O)c3ccccc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -13.2879 | -0.986923 | 21 | 7 | Pose |
| OSA_Lib_355 [H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T07 native IFP available |
T07 selection_import_t07 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -27.2864 | -1.01364 | 17 | 1 | Pose |
| OSA_Lib_355 [H]O[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -32.9123 | -1.13357 | 21 | 3 | Pose |
| OSA_Lib_354 [H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -31.7149 | -1.04318 | 20 | 2 | Pose |
| OSA_Lib_356 [H]O[C@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -32.9785 | -1.20496 | 21 | 1 | Pose |