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 | T22 |
|---|---|---|---|---|---|---|
| OSA_Lib_131 | 0.833 | 0.833 | 1 | 0.83 | ||
| OSA_Lib_131 | 0.789 | 0.789 | 1 | 0.79 | ||
| OSA_Lib_131 | 0.745 | 0.745 | 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_131 | T22 native IFP available |
T22 selection_import_t22 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -29.9538 | -0.894482 | 24 | 3 | Pose |
| OSA_Lib_131 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.3989 | -0.767665 | 15 | 5 | Pose |
| OSA_Lib_131 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -24.385 | -0.726387 | 14 | 4 | Pose |