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 | T02 | T17 | T18 |
|---|---|---|---|---|---|---|
| OSA_Lib_57 | 0.838 | 0.838 | 1 | 0.84 | ||
| OSA_Lib_57 | 0.834 | 0.834 | 1 | 0.83 | ||
| OSA_Lib_57 | 0.804 | 0.804 | 1 | 0.80 |
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_57 | T18 native IFP available |
T18 selection_import_t18 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -19.9621 | -0.540004 | 10 | 1 | Pose |
| OSA_Lib_57 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.6971 | -0.675058 | 20 | 1 | Pose |
| OSA_Lib_57 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -21.6028 | -0.62183 | 19 | 1 | Pose |