10 compounds in matrix
11 best compound-target hits listed
5 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 | T08 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_15 | 0.872 | 0.872 | 1 | 0.87 | ||||
| OSA_Lib_158 | 0.842 | 0.842 | 1 | 0.84 | ||||
| OSA_Lib_157 | 0.829 | 0.829 | 1 | 0.83 | ||||
| OSA_Lib_15 | 0.809 | 0.809 | 1 | 0.81 | ||||
| OSA_Lib_151 | 0.799 | 0.797 | 2 | 0.80 | 0.80 | |||
| OSA_Lib_157 | 0.795 | 0.795 | 1 | 0.80 | ||||
| OSA_Lib_15 | 0.793 | 0.793 | 1 | 0.79 | ||||
| OSA_Lib_150 | 0.769 | 0.769 | 1 | 0.77 | ||||
| OSA_Lib_159 | 0.766 | 0.766 | 1 | 0.77 | ||||
| OSA_Lib_153 | 0.763 | 0.763 | 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_15 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.7471 | -0.791263 | 19 | 1 | Pose |
| OSA_Lib_158 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -25.566 | -1.27731 | 16 | 5 | Pose |
| OSA_Lib_157 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -23.2265 | -0.765175 | 15 | 4 | Pose |
| OSA_Lib_15 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.5671 | -0.815972 | 19 | 0 | Pose |
| OSA_Lib_151 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -23.8633 | -0.867916 | 15 | 2 | Pose |
| OSA_Lib_151 | T01 native IFP available |
T01 selection_import_t01 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -25.0055 | -0.89305 | 19 | 0 | Pose |
| OSA_Lib_157 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -25.1898 | -0.736245 | 16 | 2 | Pose |
| OSA_Lib_15 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -25.5695 | -0.830782 | 14 | 2 | Pose |
| OSA_Lib_150 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.0333 | -0.955769 | 12 | 3 | Pose |
| OSA_Lib_159 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -22.8826 | -0.783078 | 13 | 2 | Pose |
| OSA_Lib_153 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -22.9674 | -0.868668 | 14 | 4 | Pose |