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 | T15 | T16 | T19 |
|---|---|---|---|---|---|---|
| OSA_Lib_204 | 0.835 | 0.835 | 1 | 0.84 | ||
| OSA_Lib_204 | 0.803 | 0.803 | 1 | 0.80 | ||
| OSA_Lib_204 | 0.738 | 0.738 | 1 | 0.74 |
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_204 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -25.2225 | -0.871491 | 14 | 3 | Pose |
| OSA_Lib_204 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -27.1277 | -0.830825 | 14 | 2 | Pose |
| OSA_Lib_204 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.251 | native_similarity | final_rank_score | -23.4159 | -1.10502 | 21 | 3 | Pose |