4 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 | T08 | T09 | T11 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_304
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
|
0.920 | 0.891 | 3 | 0.87 | 0.88 | 0.92 | ||||
|
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccccn3)(C[C@@H]2c2ccccc2)C1
|
0.816 | 0.816 | 1 | 0.82 | ||||||
|
OSA_Lib_304
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
|
0.805 | 0.777 | 2 | 0.80 | 0.75 | |||||
|
OSA_Lib_304
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
|
0.760 | 0.760 | 1 | 0.76 |
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_304 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T17 native IFP available |
T17 selection_import_t17 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -22.3285 | -0.752119 | 16 | 2 | Pose |
| OSA_Lib_304 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 selection_import_t02 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -20.1928 | -0.918668 | 21 | 1 | Pose |
| OSA_Lib_304 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -18.8402 | -0.903383 | 20 | 1 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccccn3)(C[C@@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.8771 | -0.878783 | 17 | 1 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T08 native IFP available |
T08 selection_import_t08 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -31.9513 | -1.09423 | 16 | 1 | Pose |
| OSA_Lib_304 [H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -28.1443 | -0.902055 | 15 | 4 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T11 native IFP available |
T11 selection_import_t11 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -23.1886 | -0.820765 | 18 | 3 | Pose |