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_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.824 | 0.824 | 1 | 0.82 | ||
|
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.803 | 0.803 | 1 | 0.80 | ||
|
OSA_Lib_371
CN(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.789 | 0.789 | 1 | 0.79 |
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_371 [H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -14.6388 | -0.353907 | 12 | 1 | Pose |
| OSA_Lib_371 [H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -15.9889 | -0.463337 | 14 | 1 | Pose |
| OSA_Lib_371 CN(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.7157 | -0.55363 | 15 | 0 | Pose |