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 | T02 | T05 | T14 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|
| Z30879796 | 0.840 | 0.802 | 5 | 0.84 | 0.82 | 0.79 | 0.76 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30879796 | T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.5451 | -0.810768 | 18 | 5 | Pose |
| Z30879796 | T05 native IFP available |
T05 selection_import_t05 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -27.0054 | -0.880427 | 15 | 2 | Pose |
| Z30879796 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.7347 | -0.702435 | 18 | 3 | Pose |
| Z30879796 | T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -18.9361 | -0.694543 | 16 | 3 | Pose |
| Z30879796 | T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.1313 | -0.715524 | 17 | 0 | Pose |