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 | T03 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_186 | 0.928 | 0.907 | 2 | 0.93 | 0.89 | ||||
| OSA_Lib_186 | 0.827 | 0.827 | 1 | 0.83 | |||||
| OSA_Lib_186 | 0.823 | 0.820 | 2 | 0.82 | 0.82 | ||||
| OSA_Lib_186 | 0.777 | 0.777 | 1 | 0.78 |
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_186 | T17 native IFP available |
T17 selection_import_t17 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -24.0159 | -0.609241 | 19 | 4 | Pose |
| OSA_Lib_186 | T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -15.8356 | -0.513794 | 14 | 3 | Pose |
| OSA_Lib_186 | T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -24.267 | -0.760435 | 20 | 1 | Pose |
| OSA_Lib_186 | T16 native IFP available |
T16 selection_import_t16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.1554 | -0.629576 | 19 | 2 | Pose |
| OSA_Lib_186 | T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -22.3876 | -0.766997 | 18 | 5 | Pose |
| OSA_Lib_186 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -20.3104 | -0.648702 | 13 | 5 | Pose |