2 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 | T03 | T09 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_311 | 0.839 | 0.818 | 4 | 0.82 | 0.84 | 0.79 | 0.82 | ||
| OSA_Lib_311 | 0.836 | 0.833 | 2 | 0.83 | 0.84 |
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_311 | T14 native IFP available |
T14 selection_import_t14 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -20.612 | -0.455594 | 17 | 1 | Pose |
| OSA_Lib_311 | T03 native IFP available |
T03 selection_import_t03 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -20.3275 | -0.541225 | 18 | 0 | Pose |
| OSA_Lib_311 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -24.268 | -0.522918 | 21 | 0 | Pose |
| OSA_Lib_311 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -26.7988 | -0.543317 | 19 | 0 | Pose |
| OSA_Lib_311 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -25.1692 | -0.508086 | 16 | 1 | Pose |
| OSA_Lib_311 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.0733 | -0.498436 | 14 | 1 | Pose |