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 | T01 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_52
[H][N+]([H])([H])[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.860 | 0.826 | 2 | 0.86 | 0.79 | |
|
OSA_Lib_52
[H][N+]([H])([H])[C@H]1C[C@]2(N3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.763 | 0.763 | 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_52 [H][N+]([H])([H])[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -25.7271 | -1.00743 | 18 | 2 | Pose |
| OSA_Lib_52 [H][N+]([H])([H])[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -25.1895 | -0.928802 | 14 | 3 | Pose |
| OSA_Lib_52 [H][N+]([H])([H])[C@H]1C[C@]2(N3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -24.9996 | -0.959833 | 14 | 4 | Pose |