2 compounds in matrix
8 best compound-target hits listed
8 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CKP-35 | T21 native IFP available |
T21 selection_import_t21 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -23.0391 | -1.38689 | 16 | 8 | Pose |
| CKP-35 | T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -24.8335 | -1.54371 | 15 | 6 | Pose |
| CKP-35 | T07 native IFP available |
T07 selection_import_t07 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -28.9721 | -1.70687 | 10 | 8 | Pose |
| CKP-35 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -22.3319 | -1.34226 | 14 | 5 | Pose |
| CKP-35 | T22 native IFP available |
T22 selection_import_t22 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -29.0198 | -1.76408 | 16 | 9 | Pose |
| CKP-35 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.0296 | -1.39908 | 12 | 6 | Pose |
| CKP-35 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -27.3436 | -1.51692 | 16 | 4 | Pose |
| CKP-35 | T17 native IFP available |
T17 selection_import_t17 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -21.6535 | -1.29284 | 13 | 6 | Pose |