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 | T10 | T21 |
|---|---|---|---|---|---|
| Z16344717 | 0.912 | 0.902 | 2 | 0.89 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16344717 | T21 native IFP available |
T21 selection_import_t21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -21.3134 | -0.876282 | 15 | 16 | Pose |
| Z16344717 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -14.9091 | -0.818839 | 14 | 10 | Pose |