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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49565795 | T12 native IFP available |
T12 selection_import_t12 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -27.9507 | -1.01992 | 17 | 6 | Pose |
| Z49565795 | T22 native IFP available |
T22 selection_import_t22 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -31.1956 | -1.13327 | 21 | 5 | Pose |
| Z49565795 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -33.4286 | -1.18267 | 13 | 7 | Pose |
| Z49565795 | T03 native IFP available |
T03 selection_import_t03 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -30.0659 | -1.06732 | 10 | 4 | Pose |
| Z49565795 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.0878 | -0.985934 | 14 | 2 | Pose |