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 | T09 | T11 | T14 |
|---|---|---|---|---|---|---|
| Z2752015126 | 0.886 | 0.844 | 3 | 0.85 | 0.89 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2752015126 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -17.7772 | -0.860019 | 13 | 5 | Pose |
| Z2752015126 | T09 native IFP available |
T09 selection_import_t09 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -21.604 | -1.06219 | 17 | 7 | Pose |
| Z2752015126 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -16.3851 | -0.848956 | 12 | 5 | Pose |