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 | T09 | T10 | T12 |
|---|---|---|---|---|---|---|---|
| Z21485324 | 0.957 | 0.849 | 4 | 0.80 | 0.77 | 0.96 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z21485324 | T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -26.7794 | -1.28514 | 16 | 11 | Pose |
| Z21485324 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -26.3833 | -1.27636 | 12 | 8 | Pose |
| Z21485324 | T05 native IFP available |
T05 selection_import_t05 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -27.8598 | -1.41383 | 12 | 6 | Pose |
| Z21485324 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.16 | -1.21365 | 15 | 4 | Pose |