3 compounds in matrix
4 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 | T01 | T02 | T03 | T10 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_202 | 0.873 | 0.873 | 1 | 0.87 | |||
| OSA_Lib_202 | 0.861 | 0.838 | 2 | 0.86 | 0.82 | ||
| OSA_Lib_202 | 0.820 | 0.820 | 1 | 0.82 |
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_202 | T10 native IFP available |
T10 selection_import_t10 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -17.1413 | -0.73519 | 14 | 7 | Pose |
| OSA_Lib_202 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -11.1864 | -0.729934 | 21 | 2 | Pose |
| OSA_Lib_202 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -16.1401 | -0.799654 | 20 | 3 | Pose |
| OSA_Lib_202 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -24.7766 | -0.782227 | 17 | 1 | Pose |