1 compounds in matrix
6 best compound-target hits listed
6 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 | T12 | T14 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| Z56919893 | 0.943 | 0.844 | 6 | 0.89 | 0.93 | 0.94 | 0.77 | 0.78 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56919893 | T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -28.7503 | -1.27643 | 17 | 11 | Pose |
| Z56919893 | T10 native IFP available |
T10 selection_import_t10 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -27.7085 | -1.27937 | 16 | 14 | Pose |
| Z56919893 | T04 native IFP available |
T04 selection_import_t04 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -26.8497 | -1.07947 | 12 | 10 | Pose |
| Z56919893 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -25.5076 | -1.03078 | 15 | 9 | Pose |
| Z56919893 | T14 native IFP available |
T14 selection_import_t14 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -21.2873 | -0.984124 | 16 | 11 | Pose |
| Z56919893 | T19 native IFP available |
T19 selection_import_t19 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -34.324 | -1.38198 | 19 | 7 | Pose |