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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57392960 | T22 native IFP available |
T22 selection_import_t22 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -33.5517 | -1.28186 | 22 | 9 | Pose |
| Z57392960 | T12 native IFP available |
T12 selection_import_t12 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -29.7471 | -1.18227 | 15 | 10 | Pose |
| Z57392960 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -30.0044 | -0.828175 | 14 | 5 | Pose |
| Z57392960 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -24.5341 | -0.909194 | 16 | 1 | Pose |
| Z57392960 | T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -28.1784 | -1.08225 | 14 | 4 | Pose |
| Z57392960 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.0129 | -1.01949 | 14 | 4 | Pose |
| Z57392960 | T02 native IFP available |
T02 selection_import_t02 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -25.3946 | -0.987606 | 14 | 4 | Pose |
| Z57392960 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.193 | native_similarity | final_rank_score | -29.8201 | -1.21241 | 18 | 9 | Pose |