4 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 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_133 | 0.937 | 0.937 | 1 | 0.94 | |||
| OSA_Lib_133 | 0.804 | 0.804 | 1 | 0.80 | |||
| OSA_Lib_133 | 0.780 | 0.780 | 1 | 0.78 | |||
| OSA_Lib_133 | 0.733 | 0.733 | 1 | 0.73 |
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_133 | T17 native IFP available |
T17 selection_import_t17 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -23.7377 | -0.710771 | 17 | 3 | Pose |
| OSA_Lib_133 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.7077 | -0.734527 | 16 | 2 | Pose |
| OSA_Lib_133 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -18.2298 | -0.636976 | 12 | 4 | Pose |
| OSA_Lib_133 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -26.558 | -0.716657 | 11 | 2 | Pose |