4 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 | T02 | T11 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_51 | 0.853 | 0.824 | 2 | 0.80 | 0.85 | ||||
| OSA_Lib_51 | 0.836 | 0.824 | 2 | 0.81 | 0.84 | ||||
| OSA_Lib_51 | 0.817 | 0.817 | 1 | 0.82 | |||||
| OSA_Lib_51 | 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_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_51 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -20.2641 | -0.528325 | 12 | 4 | Pose |
| OSA_Lib_51 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -18.9174 | -0.686406 | 18 | 3 | Pose |
| OSA_Lib_51 | T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -26.2585 | -0.603584 | 16 | 4 | Pose |
| OSA_Lib_51 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -23.0763 | -0.604738 | 13 | 4 | Pose |