1 compounds in matrix
7 best compound-target hits listed
7 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 | T09 | T10 | T11 | T12 | T13 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z966775152 | 0.895 | 0.851 | 7 | 0.82 | 0.78 | 0.87 | 0.90 | 0.89 | 0.88 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z966775152 | T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -23.3887 | -1.32537 | 13 | 7 | Pose |
| Z966775152 | T12 native IFP available |
T12 selection_import_t12 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -25.0979 | -1.44252 | 12 | 8 | Pose |
| Z966775152 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -23.8158 | -1.45494 | 16 | 7 | Pose |
| Z966775152 | T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -21.0326 | -1.27025 | 13 | 7 | Pose |
| Z966775152 | T21 native IFP available |
T21 selection_import_t21 |
0.840 | 1.000 | 0.541 | native_similarity | final_rank_score | -22.6337 | -1.2951 | 15 | 10 | Pose |
| Z966775152 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -26.9668 | -1.51756 | 14 | 8 | Pose |
| Z966775152 | T09 native IFP available |
T09 selection_import_t09 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -23.3525 | -1.34971 | 13 | 7 | Pose |