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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16159973 | T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -22.6011 | -0.772311 | 21 | 3 | Pose |
| Z16159973 | T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -22.1079 | -0.660492 | 14 | 9 | Pose |
| Z16159973 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -15.336 | -0.580186 | 11 | 4 | Pose |
| Z16159973 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -12.191 | -0.69493 | 21 | 1 | Pose |
| Z16159973 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -15.9668 | -0.616543 | 23 | 6 | Pose |