2 compounds in matrix
2 best compound-target hits listed
2 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 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_280
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1
|
0.843 | 0.843 | 1 | 0.84 | |
|
OSA_Lib_280
[H][N+]1(CCCN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CCCCC1
|
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_280 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)CCC[N+]3([H])CCCCC3)(C[C@@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -22.4328 | -0.818756 | 18 | 1 | Pose |
| OSA_Lib_280 [H][N+]1(CCCN(C)[C@]23C[C@@H](c4ccccc4)[C@H](C[N+]([H])([H])C2)[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.6748 | -0.882837 | 16 | 4 | Pose |