1 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T06 | T09 | T10 | T11 | T12 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z17094078 | 0.946 | 0.846 | 9 | 0.81 | 0.84 | 0.84 | 0.93 | 0.87 | 0.90 | 0.76 | 0.72 | 0.95 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z17094078 | T22 native IFP available |
T22 selection_import_t22 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -23.1701 | -1.13429 | 23 | 16 | Pose |
| Z17094078 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -11.7793 | -0.846398 | 17 | 13 | Pose |
| Z17094078 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -21.1171 | -1.07236 | 18 | 13 | Pose |
| Z17094078 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -13.3418 | -0.853064 | 18 | 4 | Pose |
| Z17094078 | T06 native IFP available |
T06 selection_import_t06 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -10.311 | -0.91307 | 21 | 5 | Pose |
| Z17094078 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -25.0281 | -0.973641 | 17 | 5 | Pose |
| Z17094078 | T05 native IFP available |
T05 selection_import_t05 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -30.4504 | -1.10472 | 15 | 7 | Pose |
| Z17094078 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -17.889 | -0.796914 | 14 | 6 | Pose |
| Z17094078 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.195 | native_similarity | final_rank_score | -21.6697 | -1.22489 | 20 | 7 | Pose |