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 | T10 | T18 | T22 |
|---|---|---|---|---|---|---|
| Z27681463 | 0.939 | 0.851 | 3 | 0.94 | 0.76 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27681463 | T10 native IFP available |
T10 selection_import_t10 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -22.3455 | -0.81144 | 16 | 12 | Pose |
| Z27681463 | T22 native IFP available |
T22 selection_import_t22 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -30.3285 | -1.08185 | 15 | 9 | Pose |
| Z27681463 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -18.9079 | -0.684814 | 13 | 6 | Pose |