2 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49641947 | T21 native IFP available |
T21 selection_import_t21 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -26.729 | -0.997911 | 14 | 10 | Pose |
| Z49641947 | T14 native IFP available |
T14 selection_import_t14 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -23.9425 | -0.878391 | 11 | 5 | Pose |
| Z49641947 | T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.192 | native_similarity | final_rank_score | -34.1355 | -1.19092 | 21 | 5 | Pose |