3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56785135 | T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -22.649 | -1.23954 | 15 | 7 | Pose |
| Z56785135 | T10 native IFP available |
T10 selection_import_t10 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -16.6636 | -1.20146 | 14 | 9 | Pose |
| Z56785135 | T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -22.6205 | -1.21496 | 13 | 6 | Pose |
| Z56785135 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -20.7967 | -1.19225 | 11 | 6 | Pose |