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 | T15 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_266
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4CCCC4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.818 | 0.818 | 1 | 0.82 | |
|
OSA_Lib_266
[H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@](N4CCCC4)(C[C@@H]3c3ccccc3)C2)CCCC1
|
0.795 | 0.795 | 1 | 0.80 |
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_266 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4CCCC4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.8592 | -0.737032 | 13 | 3 | Pose |
| OSA_Lib_266 [H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@](N4CCCC4)(C[C@@H]3c3ccccc3)C2)CCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -21.9645 | -0.695671 | 16 | 2 | Pose |