2 compounds in matrix
7 best compound-target hits listed
7 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57100312 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -26.4883 | -1.10054 | 14 | 12 | Pose |
| Z57100312 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -31.4693 | -1.43345 | 16 | 8 | Pose |
| Z57100312 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -29.1891 | -1.34006 | 18 | 8 | Pose |
| Z57100312 | T07 native IFP available |
T07 selection_import_t07 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -31.6503 | -1.41746 | 13 | 9 | Pose |
| Z57100312 | T05 native IFP available |
T05 selection_import_t05 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -33.9025 | -1.21755 | 11 | 8 | Pose |
| Z57100312 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.8769 | -0.956222 | 18 | 3 | Pose |
| Z57100312 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -27.9383 | -1.11361 | 12 | 5 | Pose |