3 compounds in matrix
4 best compound-target hits listed
4 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 | 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_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_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_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_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_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 |