7 compounds in matrix
7 best compound-target hits listed
7 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 | T14 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_277
[H][N+]1(C)CCN(CCCC[N@+]([H])(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CC1
|
0.861 | 0.861 | 1 | 0.86 | ||||||
|
OSA_Lib_277
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.848 | 0.848 | 1 | 0.85 | ||||||
|
OSA_Lib_277
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.846 | 0.846 | 1 | 0.85 | ||||||
|
OSA_Lib_277
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.836 | 0.836 | 1 | 0.84 | ||||||
|
OSA_Lib_277
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CCCCN3CCN(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.823 | 0.823 | 1 | 0.82 | ||||||
|
OSA_Lib_277
[H][N+]1(C)CCN(CCCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CC1
|
0.806 | 0.806 | 1 | 0.81 | ||||||
|
OSA_Lib_277
[H][N+]1(C)CCN(CCCC[N@@+]([H])(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CC1
|
0.805 | 0.805 | 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_277 [H][N+]1(C)CCN(CCCC[N@+]([H])(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.3202 | -0.785071 | 21 | 1 | Pose |
| OSA_Lib_277 [H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -26.5027 | -0.839785 | 20 | 1 | Pose |
| OSA_Lib_277 [H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1 |
T14 native IFP available |
T14 selection_import_t14 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -20.825 | -0.64557 | 16 | 5 | Pose |
| OSA_Lib_277 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCCCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1 |
T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -22.6041 | -0.66938 | 20 | 3 | Pose |
| OSA_Lib_277 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CCCCN3CCN(C)CC3)(C[C@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.529 | -0.791665 | 19 | 1 | Pose |
| OSA_Lib_277 [H][N+]1(C)CCN(CCCCN(C)[C@]23C[C@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@@H](c2ccccc2)C3)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -31.0639 | -0.933033 | 20 | 1 | Pose |
| OSA_Lib_277 [H][N+]1(C)CCN(CCCC[N@@+]([H])(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -24.6304 | -0.777533 | 17 | 3 | Pose |