3 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 | T01 | T03 | T16 |
|---|---|---|---|---|---|---|
| OSA_Lib_53 | 0.843 | 0.843 | 1 | 0.84 | ||
| OSA_Lib_53 | 0.809 | 0.809 | 1 | 0.81 | ||
| OSA_Lib_53 | 0.760 | 0.760 | 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_53 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -25.5784 | -0.780724 | 20 | 0 | Pose |
| OSA_Lib_53 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.5665 | -0.803484 | 19 | 2 | Pose |
| OSA_Lib_53 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -24.1187 | -0.670221 | 15 | 2 | Pose |