2 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49536372 | T21 native IFP available |
T21 selection_import_t21 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -21.1829 | -1.16858 | 15 | 9 | Pose |
| Z49536372 | T07 native IFP available |
T07 selection_import_t07 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -32.313 | -1.58204 | 17 | 7 | Pose |
| Z49536372 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -22.0598 | -1.27189 | 14 | 8 | Pose |
| Z49536372 | T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -24.1456 | -1.2373 | 16 | 5 | Pose |
| Z49536372 | T02 native IFP available |
T02 selection_import_t02 |
0.813 | 1.000 | 0.467 | native_similarity | final_rank_score | -26.0025 | -1.23635 | 14 | 3 | Pose |
| Z49536372 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -16.3854 | -0.993597 | 13 | 6 | Pose |
| Z49536372 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.0049 | -1.17195 | 14 | 4 | Pose |
| Z49536372 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -25.547 | -1.30138 | 9 | 6 | Pose |