1 compounds in matrix
4 best compound-target hits listed
4 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 | T06 | T10 | T17 |
|---|---|---|---|---|---|---|---|
| Z19316109 | 0.892 | 0.850 | 4 | 0.85 | 0.79 | 0.89 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19316109 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -22.7822 | -0.91389 | 17 | 12 | Pose |
| Z19316109 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -22.2519 | -0.747766 | 17 | 5 | Pose |
| Z19316109 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -29.1446 | -0.970285 | 17 | 2 | Pose |
| Z19316109 | T06 native IFP available |
T06 selection_import_t06 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -20.337 | -0.765678 | 18 | 2 | Pose |