6 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 | T15 | T16 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_88 | 0.856 | 0.856 | 1 | 0.86 | |||||
| OSA_Lib_88 | 0.855 | 0.855 | 1 | 0.86 | |||||
| OSA_Lib_88 | 0.835 | 0.835 | 1 | 0.84 | |||||
| OSA_Lib_88 | 0.777 | 0.777 | 1 | 0.78 | |||||
| OSA_Lib_88 | 0.773 | 0.773 | 1 | 0.77 | |||||
| OSA_Lib_88 | 0.753 | 0.753 | 1 | 0.75 |
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_88 | T02 native IFP available |
T02 selection_import_t02 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -21.3959 | -0.738821 | 22 | 1 | Pose |
| OSA_Lib_88 | T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -32.2511 | -0.899404 | 22 | 5 | Pose |
| OSA_Lib_88 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -25.171 | -0.75419 | 18 | 2 | Pose |
| OSA_Lib_88 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.9758 | -0.668577 | 13 | 4 | Pose |
| OSA_Lib_88 | T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -24.512 | -0.690429 | 17 | 3 | Pose |
| OSA_Lib_88 | T11 native IFP available |
T11 selection_import_t11 |
0.753 | 1.000 | 0.294 | native_similarity | final_rank_score | -20.7341 | -0.682445 | 16 | 1 | Pose |