3 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T15 | T17 | T20 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_313 | 0.906 | 0.883 | 2 | 0.86 | 0.91 | ||
| OSA_Lib_313 | 0.835 | 0.835 | 1 | 0.83 | |||
| OSA_Lib_313 | 0.786 | 0.786 | 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_313 | T17 native IFP available |
T17 selection_import_t17 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -22.4596 | -0.531495 | 20 | 2 | Pose |
| OSA_Lib_313 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -26.0231 | -0.652489 | 20 | 1 | Pose |
| OSA_Lib_313 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -20.5557 | -0.487617 | 14 | 3 | Pose |
| OSA_Lib_313 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.0129 | -0.582439 | 16 | 1 | Pose |