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 | T02 | T03 | T15 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_86 | 0.848 | 0.848 | 1 | 0.85 | |||||
| OSA_Lib_86 | 0.826 | 0.826 | 1 | 0.83 | |||||
| OSA_Lib_86 | 0.820 | 0.798 | 2 | 0.82 | 0.78 | ||||
| OSA_Lib_86 | 0.817 | 0.817 | 1 | 0.82 | |||||
| OSA_Lib_86 | 0.809 | 0.809 | 1 | 0.81 |
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_86 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -14.1142 | -0.716421 | 20 | 1 | Pose |
| OSA_Lib_86 | T22 native IFP available |
T22 selection_import_t22 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -19.4015 | -0.824506 | 23 | 7 | Pose |
| OSA_Lib_86 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.3633 | -0.674886 | 17 | 3 | Pose |
| OSA_Lib_86 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -20.6108 | -0.55695 | 12 | 3 | Pose |
| OSA_Lib_86 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -12.6968 | -0.69076 | 19 | 1 | Pose |
| OSA_Lib_86 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.2569 | -0.566952 | 13 | 4 | Pose |