3 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T11 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.858 | 0.827 | 2 | 0.86 | 0.80 | |||||
|
OSA_Lib_370
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.857 | 0.837 | 2 | 0.86 | 0.82 | |||||
|
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.830 | 0.787 | 3 | 0.83 | 0.79 | 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_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -22.9533 | -0.631217 | 13 | 2 | Pose |
| OSA_Lib_370 [H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -17.571 | -0.49314 | 11 | 0 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -23.3409 | -0.652115 | 21 | 2 | Pose |
| OSA_Lib_370 [H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.4186 | -0.449873 | 12 | 1 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.5489 | -0.568221 | 16 | 1 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -23.6865 | -0.651185 | 17 | 0 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -20.1388 | -0.537877 | 19 | 1 | Pose |