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 | T05 | T10 | T12 | T17 |
|---|---|---|---|---|---|---|---|
| Z21488718 | 0.943 | 0.900 | 4 | 0.83 | 0.94 | 0.94 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z21488718 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -21.3034 | -1.17369 | 18 | 12 | Pose |
| Z21488718 | T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.816 | native_similarity | final_rank_score | -28.5459 | -1.38873 | 15 | 10 | Pose |
| Z21488718 | T17 native IFP available |
T17 selection_import_t17 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -19.9656 | -1.05884 | 14 | 4 | Pose |
| Z21488718 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -25.6842 | -1.34895 | 11 | 5 | Pose |