2 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T16 |
|---|---|---|---|---|---|---|
|
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_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 |
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_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_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_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 |