5 compounds in matrix
5 best compound-target hits listed
4 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 | T02 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_33 | 0.824 | 0.824 | 1 | 0.82 | |||
| OSA_Lib_33 | 0.806 | 0.806 | 1 | 0.81 | |||
| OSA_Lib_33 | 0.797 | 0.797 | 1 | 0.80 | |||
| OSA_Lib_333 | 0.777 | 0.777 | 1 | 0.78 | |||
| OSA_Lib_330 | 0.769 | 0.769 | 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_33 | T22 native IFP available |
T22 selection_import_t22 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -17.8134 | -0.835969 | 24 | 6 | Pose |
| OSA_Lib_33 | T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -14.8216 | -0.72719 | 20 | 1 | Pose |
| OSA_Lib_33 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -20.9209 | -0.646444 | 18 | 1 | Pose |
| OSA_Lib_333 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -22.0136 | -0.866189 | 13 | 2 | Pose |
| OSA_Lib_330 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -18.7939 | -0.869186 | 12 | 3 | Pose |