4 compounds in matrix
4 best compound-target hits listed
4 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 | T08 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_67 | 0.855 | 0.855 | 1 | 0.85 | |||
| OSA_Lib_67 | 0.833 | 0.833 | 1 | 0.83 | |||
| OSA_Lib_67 | 0.803 | 0.803 | 1 | 0.80 | |||
| OSA_Lib_67 | 0.786 | 0.786 | 1 | 0.79 |
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_67 | T09 native IFP available |
T09 selection_import_t09 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.9602 | -0.876321 | 19 | 0 | Pose |
| OSA_Lib_67 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -27.6485 | -1.06881 | 17 | 1 | Pose |
| OSA_Lib_67 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -26.6416 | -0.908895 | 14 | 2 | Pose |
| OSA_Lib_67 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.9043 | -0.847325 | 16 | 2 | Pose |