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 | T05 | T12 | T14 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z19352754 | 0.937 | 0.820 | 6 | 0.84 | 0.94 | 0.77 | 0.70 | 0.80 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19352754 | T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -35.7123 | -1.22703 | 16 | 13 | Pose |
| Z19352754 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -31.8335 | -1.1322 | 20 | 10 | Pose |
| Z19352754 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -30.5922 | -1.04997 | 16 | 4 | Pose |
| Z19352754 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -21.7975 | -0.746194 | 10 | 6 | Pose |
| Z19352754 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -25.1448 | -0.875978 | 13 | 3 | Pose |
| Z19352754 | T19 native IFP available |
T19 selection_import_t19 |
0.704 | 1.000 | 0.156 | native_similarity | final_rank_score | -32.9591 | -1.19774 | 16 | 8 | Pose |