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 | T01 | T02 | T03 | T11 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_226 | 0.845 | 0.840 | 2 | 0.83 | 0.85 | |||||
| OSA_Lib_226 | 0.845 | 0.845 | 1 | 0.84 | ||||||
| OSA_Lib_226 | 0.835 | 0.835 | 1 | 0.83 | ||||||
| OSA_Lib_226 | 0.821 | 0.810 | 2 | 0.82 | 0.80 | |||||
| OSA_Lib_226 | 0.809 | 0.809 | 1 | 0.81 |
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_226 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -20.9738 | -0.727994 | 17 | 2 | Pose |
| OSA_Lib_226 | T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -21.6309 | -0.739617 | 21 | 1 | Pose |
| OSA_Lib_226 | T17 native IFP available |
T17 selection_import_t17 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.5311 | -0.606439 | 21 | 2 | Pose |
| OSA_Lib_226 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.5294 | -0.760049 | 20 | 1 | Pose |
| OSA_Lib_226 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -23.1821 | -0.68048 | 18 | 2 | Pose |
| OSA_Lib_226 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.5686 | -0.784897 | 15 | 3 | Pose |
| OSA_Lib_226 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -17.0274 | -0.713993 | 15 | 3 | Pose |