4 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 | T01 | T05 | T15 | T16 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_54 | 0.929 | 0.852 | 2 | 0.78 | 0.93 | ||||
| OSA_Lib_54 | 0.872 | 0.814 | 2 | 0.87 | 0.76 | ||||
| OSA_Lib_54 | 0.811 | 0.811 | 1 | 0.81 | |||||
| OSA_Lib_54 | 0.793 | 0.793 | 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_54 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -14.7756 | -0.634289 | 11 | 3 | Pose |
| OSA_Lib_54 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -20.0239 | -0.930722 | 19 | 4 | Pose |
| OSA_Lib_54 | T22 native IFP available |
T22 selection_import_t22 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -19.5218 | -1.15682 | 19 | 10 | Pose |
| OSA_Lib_54 | T05 native IFP available |
T05 selection_import_t05 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -27.3369 | -0.944417 | 11 | 3 | Pose |
| OSA_Lib_54 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -23.0868 | -0.821339 | 16 | 4 | Pose |
| OSA_Lib_54 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -25.6818 | -0.880381 | 14 | 4 | Pose |