5 compounds in matrix
6 best compound-target hits listed
6 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 | T11 | T15 | T16 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_50 | 0.855 | 0.827 | 2 | 0.80 | 0.86 | ||||
| OSA_Lib_51 | 0.853 | 0.853 | 1 | 0.85 | |||||
| OSA_Lib_51 | 0.836 | 0.836 | 1 | 0.84 | |||||
| OSA_Lib_50 | 0.835 | 0.835 | 1 | 0.84 | |||||
| OSA_Lib_50 | 0.777 | 0.777 | 1 | 0.78 |
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_50 | T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -30.7778 | -0.845741 | 22 | 5 | Pose |
| OSA_Lib_51 | T21 native IFP available |
T21 selection_import_t21 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -28.017 | -0.649628 | 13 | 7 | Pose |
| OSA_Lib_51 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.5765 | -0.643629 | 12 | 2 | Pose |
| OSA_Lib_50 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -25.301 | -0.738066 | 18 | 2 | Pose |
| OSA_Lib_50 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -26.8626 | -0.684273 | 15 | 3 | Pose |
| OSA_Lib_50 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.2571 | -0.618699 | 13 | 4 | Pose |