2 compounds in matrix
17 best compound-target hits listed
17 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44848695 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.3192 | -0.596559 | 9 | 4 | Pose |
| Z44848695 | T10 native IFP available |
T10 selection_import_t10 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -21.5464 | -0.987515 | 20 | 9 | Pose |
| Z44848695 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -29.2758 | -0.864096 | 18 | 8 | Pose |
| Z44848695 | T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -23.7542 | -0.763952 | 15 | 5 | Pose |
| Z44848695 | T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.4551 | -0.71896 | 19 | 5 | Pose |
| Z44848695 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -36.8603 | -1.05786 | 25 | 15 | Pose |
| Z44848695 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -33.6375 | -1.11002 | 17 | 6 | Pose |
| Z44848695 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -32.4439 | -0.991555 | 16 | 5 | Pose |
| Z44848695 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.9832 | -0.865383 | 19 | 3 | Pose |
| Z44848695 | T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -19.6099 | -0.749058 | 21 | 4 | Pose |
| Z44848695 | T02 native IFP available |
T02 selection_import_t02 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -28.9271 | -0.921659 | 15 | 3 | Pose |
| Z44848695 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -23.5838 | -0.680606 | 13 | 2 | Pose |
| Z44848695 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.470 | native_similarity | final_rank_score | -32.1977 | -0.747623 | 16 | 7 | Pose |
| Z44848695 | T04 native IFP available |
T04 selection_import_t04 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -20.976 | -0.857079 | 16 | 6 | Pose |
| Z44848695 | T05 native IFP available |
T05 selection_import_t05 |
0.799 | 1.000 | 0.426 | native_similarity | final_rank_score | -31.76 | -0.87546 | 13 | 6 | Pose |
| Z44848695 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -22.0076 | -0.737357 | 13 | 5 | Pose |
| Z44848695 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -29.0159 | -0.809808 | 15 | 2 | Pose |