3 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 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|
|
OSA_Lib_234
[H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.820 | 0.820 | 1 | 0.82 | ||
|
OSA_Lib_234
[H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.779 | 0.779 | 1 | 0.78 | ||
|
OSA_Lib_234
[H]N(CC[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.748 | 0.748 | 1 | 0.75 |
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_234 [H][N+]1(CC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.2783 | -0.738741 | 17 | 2 | Pose |
| OSA_Lib_234 [H]N(CC[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.6455 | -0.674375 | 15 | 3 | Pose |
| OSA_Lib_234 [H]N(CC[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -19.3084 | -0.645801 | 10 | 2 | Pose |