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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56779856 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -26.8827 | -0.994332 | 20 | 12 | Pose |
| Z56779856 | T18 native IFP available |
T18 selection_import_t18 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -21.1592 | -0.694595 | 15 | 2 | Pose |
| Z56779856 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -20.239 | -0.609663 | 10 | 5 | Pose |
| Z56779856 | T05 native IFP available |
T05 selection_import_t05 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -27.8575 | -0.927958 | 15 | 10 | Pose |
| Z56779856 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.113 | -0.756201 | 14 | 5 | Pose |