1 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.
| Compound | Best | Mean | Targets | T06 | T10 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z16403525 | 0.888 | 0.826 | 5 | 0.83 | 0.87 | 0.80 | 0.74 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16403525 | T22 native IFP available |
T22 selection_import_t22 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -26.3854 | -1.07612 | 26 | 10 | Pose |
| Z16403525 | T10 native IFP available |
T10 selection_import_t10 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -22.827 | -0.874881 | 16 | 8 | Pose |
| Z16403525 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.1246 | -0.851375 | 18 | 1 | Pose |
| Z16403525 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.1156 | -0.942887 | 17 | 8 | Pose |
| Z16403525 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -23.627 | -0.827786 | 14 | 7 | Pose |