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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49691086 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -17.4837 | -0.478985 | 12 | 6 | Pose |
| Z49691086 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.9607 | -0.628302 | 22 | 1 | Pose |
| Z49691086 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -23.9924 | -0.63534 | 19 | 4 | Pose |
| Z49691086 | T21 native IFP available |
T21 selection_import_t21 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -26.6258 | -0.593014 | 18 | 11 | Pose |
| Z49691086 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -15.9652 | -0.567622 | 20 | 3 | Pose |