1 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 | T02 | T10 | T12 |
|---|---|---|---|---|---|---|
| Z45676442 | 0.888 | 0.839 | 3 | 0.77 | 0.89 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45676442 | T10 native IFP available |
T10 selection_import_t10 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -21.8179 | -0.830209 | 13 | 9 | Pose |
| Z45676442 | T12 native IFP available |
T12 selection_import_t12 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -29.3215 | -0.985511 | 19 | 9 | Pose |
| Z45676442 | T02 native IFP available |
T02 selection_import_t02 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.1502 | -0.891603 | 14 | 3 | Pose |