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 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|
| OSA_Lib_279 | 0.867 | 0.867 | 1 | 0.87 | ||
| OSA_Lib_279 | 0.797 | 0.797 | 1 | 0.80 | ||
| OSA_Lib_279 | 0.760 | 0.760 | 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_279 | T09 native IFP available |
T09 selection_import_t09 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -25.5804 | -0.854997 | 20 | 2 | Pose |
| OSA_Lib_279 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.2197 | -0.705441 | 18 | 0 | Pose |
| OSA_Lib_279 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -21.6679 | -0.699829 | 15 | 4 | Pose |