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 | T03 | T09 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z19315064 | 0.913 | 0.871 | 5 | 0.87 | 0.83 | 0.90 | 0.83 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19315064 | T22 native IFP available |
T22 selection_import_t22 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -31.019 | -1.0662 | 22 | 10 | Pose |
| Z19315064 | T17 native IFP available |
T17 selection_import_t17 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -22.6133 | -0.727321 | 21 | 2 | Pose |
| Z19315064 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -28.9048 | -0.960184 | 18 | 2 | Pose |
| Z19315064 | T09 native IFP available |
T09 selection_import_t09 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -28.5707 | -0.865659 | 17 | 2 | Pose |
| Z19315064 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.8303 | -0.625605 | 10 | 4 | Pose |