2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46033750 | T20 native IFP available |
T20 selection_import_t20 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -16.4783 | -0.733835 | 8 | 5 | Pose |
| Z46033750 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -21.2068 | -0.84565 | 9 | 4 | Pose |
| Z46033750 | T09 native IFP available |
T09 selection_import_t09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -27.5085 | -1.0235 | 15 | 7 | Pose |
| Z46033750 | T16 native IFP available |
T16 selection_import_t16 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -22.1638 | -0.886393 | 15 | 6 | Pose |