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 | T02 | T09 | T14 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z79567126 | 0.874 | 0.820 | 6 | 0.86 | 0.79 | 0.80 | 0.75 | 0.85 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z79567126 | T22 native IFP available |
T22 selection_import_t22 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -30.1806 | -0.976122 | 23 | 9 | Pose |
| Z79567126 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.514 | -0.824519 | 17 | 6 | Pose |
| Z79567126 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -21.9468 | -0.674504 | 10 | 4 | Pose |
| Z79567126 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.623 | -0.715958 | 16 | 6 | Pose |
| Z79567126 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -27.7086 | -0.835412 | 17 | 4 | Pose |
| Z79567126 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -27.5751 | -0.857198 | 20 | 10 | Pose |