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 | T04 | T10 | T11 | T12 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z334929348 | 0.943 | 0.867 | 5 | 0.83 | 0.94 | 0.89 | 0.83 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z334929348 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.838 | native_similarity | final_rank_score | -20.7151 | -1.21123 | 17 | 14 | Pose |
| Z334929348 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -28.1088 | -1.37968 | 17 | 6 | Pose |
| Z334929348 | T22 native IFP available |
T22 selection_import_t22 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -31.4325 | -1.69234 | 20 | 13 | Pose |
| Z334929348 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -22.47 | -1.15279 | 11 | 3 | Pose |
| Z334929348 | T12 native IFP available |
T12 selection_import_t12 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -29.4843 | -1.38928 | 16 | 9 | Pose |