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 | T12 | T20 | T22 |
|---|---|---|---|---|---|---|
| Z2417557127 | 0.902 | 0.877 | 3 | 0.89 | 0.83 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2417557127 | T22 native IFP available |
T22 selection_import_t22 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -27.623 | -1.05682 | 19 | 11 | Pose |
| Z2417557127 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -23.6498 | -0.964712 | 16 | 12 | Pose |
| Z2417557127 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -20.3436 | -0.672158 | 14 | 7 | Pose |