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 | T06 | T10 | T21 |
|---|---|---|---|---|---|---|
| Z45690049 | 0.919 | 0.898 | 3 | 0.88 | 0.92 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45690049 | T10 native IFP available |
T10 selection_import_t10 |
0.919 | 1.000 | 0.768 | native_similarity | final_rank_score | -21.5908 | -1.21628 | 16 | 7 | Pose |
| Z45690049 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -19.5899 | -1.221 | 17 | 10 | Pose |
| Z45690049 | T06 native IFP available |
T06 selection_import_t06 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -23.6553 | -1.17644 | 15 | 4 | Pose |