3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49545335 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.847 | native_similarity | final_rank_score | -26.0971 | -1.2191 | 19 | 11 | Pose |
| Z49545335 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -29.7421 | -1.24782 | 22 | 13 | Pose |
| Z49545335 | T04 native IFP available |
T04 selection_import_t04 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -22.0379 | -1.12223 | 9 | 2 | Pose |
| Z49545335 | T07 native IFP available |
T07 selection_import_t07 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -31.9437 | -1.39364 | 15 | 3 | Pose |