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 | T04 | T10 | T22 |
|---|---|---|---|---|---|---|
| Z25103234 | 0.873 | 0.834 | 3 | 0.79 | 0.87 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25103234 | T10 native IFP available |
T10 selection_import_t10 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -20.4771 | -1.23679 | 14 | 9 | Pose |
| Z25103234 | T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.553 | native_similarity | final_rank_score | -29.1926 | -1.50051 | 16 | 8 | Pose |
| Z25103234 | T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -27.7263 | -1.46578 | 9 | 2 | Pose |