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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z24181579 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.1742 | -0.82401 | 16 | 12 | Pose |
| Z24181579 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -29.9961 | -0.963317 | 15 | 4 | Pose |
| Z24181579 | T11 native IFP available |
T11 selection_import_t11 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -19.1531 | -0.733148 | 17 | 4 | Pose |
| Z24181579 | T01 native IFP available |
T01 selection_import_t01 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -21.2704 | -0.777819 | 15 | 5 | Pose |
| Z24181579 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -26.6302 | -0.783773 | 17 | 4 | Pose |