1 compounds in matrix
2 best compound-target hits listed
2 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 | T06 | T07 |
|---|---|---|---|---|---|
| CKP-43 | 0.856 | 0.825 | 2 | 0.86 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CKP-43 | T06 native IFP available |
T06 selection_import_t06 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -20.5534 | -0.717972 | 22 | 0 | Pose |
| CKP-43 | T07 native IFP available |
T07 selection_import_t07 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -26.3886 | -0.951911 | 17 | 1 | Pose |