6 compounds in matrix
7 best compound-target hits listed
7 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 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_188 | 0.897 | 0.897 | 1 | 0.90 | ||||||
| OSA_Lib_188 | 0.839 | 0.839 | 1 | 0.84 | ||||||
| OSA_Lib_188 | 0.835 | 0.835 | 1 | 0.84 | ||||||
| OSA_Lib_188 | 0.812 | 0.812 | 1 | 0.81 | ||||||
| OSA_Lib_188 | 0.779 | 0.779 | 1 | 0.78 | ||||||
| OSA_Lib_188 | 0.777 | 0.776 | 2 | 0.77 | 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_188 | T17 native IFP available |
T17 selection_import_t17 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -21.3517 | -0.611398 | 17 | 1 | Pose |
| OSA_Lib_188 | T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -28.8104 | -0.813937 | 24 | 4 | Pose |
| OSA_Lib_188 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -26.6 | -0.700507 | 18 | 3 | Pose |
| OSA_Lib_188 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -20.6256 | -0.564968 | 13 | 2 | Pose |
| OSA_Lib_188 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.6113 | -0.683613 | 15 | 4 | Pose |
| OSA_Lib_188 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.9076 | -0.600735 | 13 | 4 | Pose |
| OSA_Lib_188 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.356 | native_similarity | final_rank_score | -20.3428 | -0.592324 | 10 | 3 | Pose |