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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57159620 | T07 native IFP available |
T07 selection_import_t07 |
0.879 | 1.000 | 0.656 | native_similarity | final_rank_score | -27.7111 | -1.21817 | 17 | 3 | Pose |
| Z57159620 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -22.1565 | -1.22092 | 14 | 8 | Pose |
| Z57159620 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -19.0267 | -0.98875 | 17 | 2 | Pose |
| Z57159620 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -18.8895 | -0.88735 | 17 | 1 | Pose |