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 | T02 | T10 | T15 | T18 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_217 | 0.887 | 0.887 | 1 | 0.89 | |||
| OSA_Lib_217 | 0.871 | 0.871 | 1 | 0.87 | |||
| OSA_Lib_217 | 0.824 | 0.824 | 1 | 0.82 | |||
| OSA_Lib_217 | 0.804 | 0.804 | 1 | 0.80 |
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_217 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -20.1553 | -0.63714 | 15 | 7 | Pose |
| OSA_Lib_217 | T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -24.814 | -0.667518 | 20 | 2 | Pose |
| OSA_Lib_217 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -20.298 | -0.579684 | 16 | 2 | Pose |
| OSA_Lib_217 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -17.7167 | -0.613147 | 16 | 1 | Pose |