2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56772918 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -22.3379 | -0.884001 | 16 | 3 | Pose |
| Z56772918 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.7948 | -0.926149 | 11 | 2 | Pose |
| Z56772918 | T14 native IFP available |
T14 selection_import_t14 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -19.773 | -0.836326 | 16 | 5 | Pose |
| Z56772918 | T19 native IFP available |
T19 selection_import_t19 |
0.687 | 1.000 | 0.107 | native_similarity | final_rank_score | -29.4393 | -1.14473 | 17 | 4 | Pose |