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 | T03 | T09 | T17 |
|---|---|---|---|---|---|---|
| Z44845108 | 0.792 | 0.784 | 3 | 0.77 | 0.79 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44845108 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -27.0962 | -0.882072 | 17 | 9 | Pose |
| Z44845108 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -23.3462 | -0.764768 | 17 | 8 | Pose |
| Z44845108 | T03 native IFP available |
T03 selection_import_t03 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -25.6311 | -0.936135 | 14 | 9 | Pose |