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 | T07 | T10 | T13 | T21 |
|---|---|---|---|---|---|---|---|
| Z49539235 | 0.874 | 0.863 | 4 | 0.87 | 0.87 | 0.87 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49539235 | T10 native IFP available |
T10 selection_import_t10 |
0.874 | 1.000 | 0.640 | native_similarity | final_rank_score | -25.5924 | -1.27288 | 15 | 6 | Pose |
| Z49539235 | T13 native IFP available |
T13 selection_import_t13 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -25.9569 | -1.50242 | 14 | 11 | Pose |
| Z49539235 | T07 native IFP available |
T07 selection_import_t07 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -31.4971 | -1.6235 | 15 | 6 | Pose |
| Z49539235 | T21 native IFP available |
T21 selection_import_t21 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -19.672 | -1.26315 | 12 | 10 | Pose |