7 compounds in matrix
11 best compound-target hits listed
11 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 | T03 | T10 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_78 | 0.908 | 0.827 | 4 | 0.91 | 0.79 | 0.78 | 0.84 | |||||||
| OSA_Lib_78 | 0.885 | 0.885 | 1 | 0.89 | ||||||||||
| OSA_Lib_78 | 0.848 | 0.848 | 1 | 0.85 | ||||||||||
| OSA_Lib_78 | 0.843 | 0.843 | 1 | 0.84 | ||||||||||
| OSA_Lib_78 | 0.841 | 0.841 | 1 | 0.84 | ||||||||||
| OSA_Lib_78 | 0.823 | 0.821 | 2 | 0.82 | 0.82 | |||||||||
| OSA_Lib_78 | 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_78 | T10 native IFP available |
T10 selection_import_t10 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -22.0288 | -0.695614 | 18 | 7 | Pose |
| OSA_Lib_78 | T21 native IFP available |
T21 selection_import_t21 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.0343 | -0.688986 | 17 | 5 | Pose |
| OSA_Lib_78 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.3876 | -0.748739 | 20 | 1 | Pose |
| OSA_Lib_78 | T17 native IFP available |
T17 selection_import_t17 |
0.843 | 1.000 | 0.553 | native_similarity | final_rank_score | -23.6077 | -0.628832 | 19 | 3 | Pose |
| OSA_Lib_78 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -22.9741 | -0.551435 | 13 | 4 | Pose |
| OSA_Lib_78 | T22 native IFP available |
T22 selection_import_t22 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -25.56 | -0.812608 | 22 | 9 | Pose |
| OSA_Lib_78 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.3912 | -0.77861 | 19 | 2 | Pose |
| OSA_Lib_78 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.1999 | -0.706086 | 20 | 2 | Pose |
| OSA_Lib_78 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.4203 | -0.661161 | 16 | 2 | Pose |
| OSA_Lib_78 | T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.2975 | -0.624276 | 18 | 2 | Pose |
| OSA_Lib_78 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -12.252 | -0.596335 | 13 | 3 | Pose |