4 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T10 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_220 | 0.893 | 0.893 | 1 | 0.89 | ||||
| OSA_Lib_220 | 0.845 | 0.809 | 2 | 0.84 | 0.77 | |||
| OSA_Lib_220 | 0.835 | 0.835 | 1 | 0.84 | ||||
| OSA_Lib_220 | 0.820 | 0.820 | 1 | 0.82 |
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_220 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -19.6643 | -0.662534 | 15 | 7 | Pose |
| OSA_Lib_220 | T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -21.9656 | -0.671415 | 21 | 0 | Pose |
| OSA_Lib_220 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -21.3838 | -0.614947 | 18 | 1 | Pose |
| OSA_Lib_220 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.5089 | -0.693149 | 20 | 1 | Pose |
| OSA_Lib_220 | T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -22.6201 | -0.608658 | 17 | 2 | Pose |