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 | T01 | T02 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_253 | 0.848 | 0.848 | 1 | 0.85 | |||||
| OSA_Lib_253 | 0.830 | 0.812 | 3 | 0.80 | 0.80 | 0.83 | |||
| OSA_Lib_253 | 0.823 | 0.823 | 1 | 0.82 | |||||
| OSA_Lib_253 | 0.760 | 0.760 | 1 | 0.76 |
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_253 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.6084 | -0.738174 | 17 | 1 | Pose |
| OSA_Lib_253 | T20 native IFP available |
T20 selection_import_t20 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -16.8562 | -0.56442 | 15 | 1 | Pose |
| OSA_Lib_253 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -24.9123 | -0.845971 | 17 | 1 | Pose |
| OSA_Lib_253 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -20.6946 | -0.651223 | 19 | 1 | Pose |
| OSA_Lib_253 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -25.5658 | -0.69535 | 17 | 2 | Pose |
| OSA_Lib_253 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -18.8883 | -0.679853 | 15 | 2 | Pose |