13 compounds in matrix
19 best compound-target hits listed
8 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 | T08 | T09 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_285
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
|
0.909 | 0.909 | 1 | 0.91 | |||||||
|
OSA_Lib_28
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
|
0.846 | 0.846 | 1 | 0.85 | |||||||
|
OSA_Lib_280
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1
|
0.843 | 0.843 | 1 | 0.84 | |||||||
|
OSA_Lib_281
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@@H]2c2ccccc2)C1
|
0.843 | 0.835 | 2 | 0.84 | 0.83 | ||||||
|
OSA_Lib_28
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2
|
0.834 | 0.824 | 4 | 0.83 | 0.82 | 0.81 | 0.82 | ||||
|
OSA_Lib_28
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2
|
0.833 | 0.833 | 1 | 0.83 | |||||||
|
OSA_Lib_285
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1
|
0.827 | 0.807 | 2 | 0.83 | 0.79 | ||||||
|
OSA_Lib_170
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.807 | 0.807 | 1 | 0.81 | |||||||
|
OSA_Lib_28
[H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2
|
0.807 | 0.807 | 1 | 0.81 | |||||||
|
OSA_Lib_289
[H][N+]1([H])CC[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.807 | 0.792 | 2 | 0.78 | 0.81 | ||||||
|
OSA_Lib_280
[H][N+]1(CCCN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.758 | 0.758 | 1 | 0.76 | |||||||
|
OSA_Lib_281
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
|
0.758 | 0.758 | 1 | 0.76 | |||||||
|
OSA_Lib_285
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1
|
0.743 | 0.743 | 1 | 0.74 |
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_285 [H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1 |
T17 native IFP available |
T17 selection_import_t17 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -22.0002 | -0.719274 | 19 | 1 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -25.6924 | -0.83178 | 16 | 0 | Pose |
| OSA_Lib_280 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -22.4328 | -0.818756 | 18 | 1 | Pose |
| OSA_Lib_281 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -21.863 | -0.829289 | 18 | 1 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -26.1461 | -0.843661 | 20 | 0 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@@H](c3cccc4ccccc34)[C@H]1[C@H](c1cccc3ccccc13)C2 |
T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -32.3895 | -1.08289 | 17 | 1 | Pose |
| OSA_Lib_281 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCC3)(C[C@@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -23.2483 | -0.833756 | 18 | 1 | Pose |
| OSA_Lib_285 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -25.6467 | -0.855168 | 18 | 1 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -21.5739 | -0.738868 | 14 | 2 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -26.2076 | -0.84473 | 19 | 0 | Pose |
| OSA_Lib_28 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -23.1681 | -0.741924 | 14 | 2 | Pose |
| OSA_Lib_28 [H]N1CC[C@]2([N+]([H])(C)C)C[C@H](c3cccc4ccccc34)[C@H]1[C@@H](c1cccc3ccccc13)C2 |
T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.4206 | -0.763769 | 18 | 1 | Pose |
| OSA_Lib_289 [H][N+]1([H])CC[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -22.9267 | -0.854533 | 13 | 2 | Pose |
| OSA_Lib_170 [H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.0107 | -0.870254 | 13 | 2 | Pose |
| OSA_Lib_285 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.1293 | -0.765866 | 16 | 1 | Pose |
| OSA_Lib_289 [H][N+]1([H])CC[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -23.9178 | -0.907169 | 13 | 2 | Pose |
| OSA_Lib_281 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)CCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -25.0495 | -0.75193 | 16 | 3 | Pose |
| OSA_Lib_280 [H][N+]1(CCCN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.6748 | -0.882837 | 16 | 4 | Pose |
| OSA_Lib_285 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCCCC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -17.9617 | -0.736168 | 15 | 3 | Pose |