5 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T08 | T09 | T11 | T16 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_303 | 0.916 | 0.871 | 3 | 0.85 | 0.85 | 0.92 | ||||||
| OSA_Lib_303 | 0.847 | 0.806 | 2 | 0.76 | 0.85 | |||||||
| OSA_Lib_303 | 0.837 | 0.827 | 2 | 0.84 | 0.82 | |||||||
| OSA_Lib_303 | 0.830 | 0.830 | 1 | 0.83 | ||||||||
| OSA_Lib_303 | 0.758 | 0.758 | 1 | 0.76 |
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_303 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -22.4553 | -0.805985 | 17 | 2 | Pose |
| OSA_Lib_303 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.7872 | -0.899873 | 18 | 2 | Pose |
| OSA_Lib_303 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.247 | -0.932011 | 18 | 2 | Pose |
| OSA_Lib_303 | T22 native IFP available |
T22 selection_import_t22 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -29.7833 | -1.01216 | 20 | 4 | Pose |
| OSA_Lib_303 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.1679 | -1.07778 | 17 | 3 | Pose |
| OSA_Lib_303 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -26.8425 | -0.981518 | 17 | 3 | Pose |
| OSA_Lib_303 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -26.0227 | -0.880941 | 17 | 1 | Pose |
| OSA_Lib_303 | T11 native IFP available |
T11 selection_import_t11 |
0.764 | 1.000 | 0.327 | native_similarity | final_rank_score | -22.1851 | -0.8127 | 17 | 1 | Pose |
| OSA_Lib_303 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.5688 | -0.837185 | 16 | 3 | Pose |