4 compounds in matrix
6 best compound-target hits listed
6 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 | T02 | T03 | T08 | T09 | T11 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_302 | 0.900 | 0.856 | 3 | 0.85 | 0.82 | 0.90 | |||
| OSA_Lib_302 | 0.841 | 0.841 | 1 | 0.84 | |||||
| OSA_Lib_302 | 0.824 | 0.824 | 1 | 0.82 | |||||
| OSA_Lib_302 | 0.764 | 0.764 | 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_302 | T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -22.0201 | -0.784224 | 16 | 2 | Pose |
| OSA_Lib_302 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -23.8384 | -0.865402 | 18 | 2 | Pose |
| OSA_Lib_302 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -27.3562 | -0.906657 | 18 | 1 | Pose |
| OSA_Lib_302 | T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -26.1517 | -1.07291 | 19 | 2 | Pose |
| OSA_Lib_302 | T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -23.9015 | -0.922717 | 17 | 2 | Pose |
| OSA_Lib_302 | T11 native IFP available |
T11 selection_import_t11 |
0.764 | 1.000 | 0.327 | native_similarity | final_rank_score | -22.519 | -0.80885 | 17 | 0 | Pose |