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 | T07 | T15 |
|---|---|---|---|---|---|
| OSA_Lib_327 | 0.842 | 0.842 | 1 | 0.84 | |
| OSA_Lib_327 | 0.780 | 0.780 | 1 | 0.78 |
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_327 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -21.9531 | -1.12434 | 16 | 2 | Pose |
| OSA_Lib_327 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.2739 | -0.89986 | 12 | 3 | Pose |