5 compounds in matrix
5 best compound-target hits listed
5 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 | T03 | T10 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_77 | 0.915 | 0.915 | 1 | 0.91 | ||||
| OSA_Lib_77 | 0.891 | 0.891 | 1 | 0.89 | ||||
| OSA_Lib_77 | 0.875 | 0.875 | 1 | 0.88 | ||||
| OSA_Lib_77 | 0.798 | 0.798 | 1 | 0.80 | ||||
| OSA_Lib_77 | 0.771 | 0.771 | 1 | 0.77 |
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_77 | T10 native IFP available |
T10 selection_import_t10 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -24.9909 | -0.746091 | 17 | 6 | Pose |
| OSA_Lib_77 | T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -16.847 | -0.754822 | 16 | 6 | Pose |
| OSA_Lib_77 | T03 native IFP available |
T03 selection_import_t03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -26.9352 | -0.857331 | 21 | 1 | Pose |
| OSA_Lib_77 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -25.251 | -0.824522 | 18 | 2 | Pose |
| OSA_Lib_77 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -26.0544 | -0.690038 | 15 | 4 | Pose |