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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49580011 | T10 native IFP available |
T10 selection_import_t10 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -22.9624 | -1.03653 | 14 | 7 | Pose |
| Z49580011 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -26.7345 | -1.35382 | 15 | 5 | Pose |
| Z49580011 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.5511 | -1.07708 | 17 | 2 | Pose |
| Z49580011 | T09 native IFP available |
T09 selection_import_t09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -26.8681 | -1.18314 | 15 | 7 | Pose |
| Z49580011 | T14 native IFP available |
T14 selection_import_t14 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -23.075 | -1.0033 | 9 | 5 | Pose |