5 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 | T03 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_224 | 0.855 | 0.820 | 3 | 0.83 | 0.78 | 0.86 | ||||
| OSA_Lib_224 | 0.835 | 0.835 | 1 | 0.83 | ||||||
| OSA_Lib_224 | 0.807 | 0.807 | 1 | 0.81 | ||||||
| OSA_Lib_224 | 0.780 | 0.780 | 1 | 0.78 | ||||||
| OSA_Lib_224 | 0.774 | 0.774 | 1 | 0.77 |
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_224 | T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.5768 | -0.806554 | 22 | 5 | Pose |
| OSA_Lib_224 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -13.427 | -0.576318 | 14 | 2 | Pose |
| OSA_Lib_224 | T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.4918 | -0.707408 | 20 | 0 | Pose |
| OSA_Lib_224 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.8331 | -0.597903 | 18 | 5 | Pose |
| OSA_Lib_224 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -25.51 | -0.748015 | 18 | 5 | Pose |
| OSA_Lib_224 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.2369 | -0.653388 | 15 | 4 | Pose |
| OSA_Lib_224 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.8986 | -0.638682 | 14 | 4 | Pose |