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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57017566 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -25.3704 | -0.847579 | 20 | 4 | Pose |
| Z57017566 | T09 native IFP available |
T09 selection_import_t09 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -19.6763 | -0.790087 | 18 | 1 | Pose |
| Z57017566 | T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -19.9486 | -0.711648 | 12 | 3 | Pose |