3 compounds in matrix
8 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 | T02 | T03 | T08 | T09 | T11 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_303
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
|
0.922 | 0.846 | 3 | 0.83 | 0.79 | 0.92 | |||||
|
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1
|
0.861 | 0.826 | 4 | 0.83 | 0.86 | 0.84 | 0.77 | ||||
|
OSA_Lib_303
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1
|
0.764 | 0.764 | 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_303 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -14.0689 | -0.472343 | 12 | 1 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.861 | 0.995 | 0.611 | native_similarity | final_rank_score | -27.1162 | -0.880758 | 20 | 2 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.1679 | -1.07778 | 17 | 3 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -21.9004 | -0.772999 | 20 | 2 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.828 | 0.998 | 0.514 | native_similarity | final_rank_score | -21.2763 | -0.775733 | 18 | 3 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.787 | 0.997 | 0.397 | native_similarity | final_rank_score | -21.3808 | -0.709035 | 15 | 2 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.5858 | -0.729517 | 17 | 1 | Pose |
| OSA_Lib_303 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3cccnc3)(C[C@H]2c2ccccc2)C1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.764 | 1.000 | 0.327 | native_similarity | final_rank_score | -18.0455 | -0.649203 | 17 | 1 | Pose |