2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57728545 | T10 native IFP available |
T10 selection_import_t10 |
0.911 | 1.000 | 0.746 | native_similarity | final_rank_score | -31.9737 | -1.24603 | 18 | 11 | Pose |
| Z57728545 | T07 native IFP available |
T07 selection_import_t07 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -34.383 | -1.74729 | 14 | 14 | Pose |
| Z57728545 | T13 native IFP available |
T13 selection_import_t13 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -29.5873 | -1.33631 | 14 | 12 | Pose |
| Z57728545 | T22 native IFP available |
T22 selection_import_t22 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -27.6741 | -1.45275 | 19 | 16 | Pose |
| Z57728545 | T17 native IFP available |
T17 selection_import_t17 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -26.3826 | -1.09287 | 15 | 8 | Pose |