2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16383985 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -25.2594 | -0.926931 | 15 | 10 | Pose |
| Z16383985 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -23.9874 | -0.97996 | 16 | 10 | Pose |
| Z16383985 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -20.3424 | -0.825934 | 17 | 4 | Pose |
| Z16383985 | T04 native IFP available |
T04 selection_import_t04 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -12.2021 | -0.917555 | 14 | 7 | Pose |
| Z16383985 | T13 native IFP available |
T13 selection_import_t13 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -22.1215 | -0.987817 | 23 | 9 | Pose |
| Z16383985 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -25.5436 | -1.17604 | 16 | 7 | Pose |
| Z16383985 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -21.2246 | -0.832144 | 18 | 4 | Pose |
| Z16383985 | T14 native IFP available |
T14 selection_import_t14 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -21.3582 | -0.820251 | 15 | 9 | Pose |
| Z16383985 | T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -25.578 | -0.9349 | 14 | 4 | Pose |