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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19540043 | T01 native IFP available |
T01 selection_import_t01 |
0.919 | 1.000 | 0.768 | native_similarity | final_rank_score | -23.0501 | -0.671083 | 22 | 5 | Pose |
| Z19540043 | T02 native IFP available |
T02 selection_import_t02 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -25.6467 | -0.657735 | 23 | 4 | Pose |
| Z19540043 | T03 native IFP available |
T03 selection_import_t03 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -29.0255 | -0.718477 | 16 | 7 | Pose |
| Z19540043 | T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -26.825 | -0.617312 | 17 | 3 | Pose |
| Z19540043 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -18.1212 | -0.604217 | 18 | 4 | Pose |