2 compounds in matrix
3 best compound-target hits listed
3 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 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|
| OSA_Lib_65 | 0.824 | 0.824 | 1 | 0.82 | ||
| OSA_Lib_65 | 0.793 | 0.792 | 2 | 0.79 | 0.79 |
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_65 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -19.2132 | -0.710212 | 12 | 2 | Pose |
| OSA_Lib_65 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.6087 | -0.892831 | 14 | 4 | Pose |
| OSA_Lib_65 | T16 native IFP available |
T16 selection_import_t16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.2188 | -0.806551 | 17 | 3 | Pose |