2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16027953 | T01 native IFP available |
T01 selection_import_t01 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -20.4046 | -0.922523 | 18 | 10 | Pose |
| Z16027953 | T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -18.0634 | -0.78595 | 15 | 5 | Pose |
| Z16027953 | T11 native IFP available |
T11 selection_import_t11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -18.8376 | -0.84613 | 19 | 6 | Pose |
| Z16027953 | T07 native IFP available |
T07 selection_import_t07 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -20.7889 | -1.03911 | 20 | 8 | Pose |
| Z16027953 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -14.6246 | -0.836178 | 16 | 4 | Pose |
| Z16027953 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -19.5439 | -1.07129 | 19 | 6 | Pose |