2 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 | T01 | T02 | T15 | T22 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_68 | 0.866 | 0.863 | 2 | 0.86 | 0.87 | ||
| OSA_Lib_68 | 0.842 | 0.816 | 2 | 0.79 | 0.84 |
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_68 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.0989 | -0.899965 | 21 | 5 | Pose |
| OSA_Lib_68 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -24.3498 | -0.867006 | 19 | 5 | Pose |
| OSA_Lib_68 | T22 native IFP available |
T22 selection_import_t22 |
0.842 | 1.000 | 0.550 | native_similarity | final_rank_score | -29.5017 | -1.00905 | 19 | 5 | Pose |
| OSA_Lib_68 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -30.3609 | -0.999916 | 15 | 6 | Pose |