3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56891524 | T21 native IFP available |
T21 selection_import_t21 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -19.6137 | -1.42911 | 14 | 7 | Pose |
| Z56891524 | T07 native IFP available |
T07 selection_import_t07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -31.3242 | -1.72273 | 13 | 9 | Pose |
| Z56891524 | T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.8801 | -1.48264 | 15 | 7 | Pose |