4 compounds in matrix
16 best compound-target hits listed
16 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC488 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.791 | native_similarity | final_rank_score | -29.8082 | -0.890462 | 22 | 11 | Pose |
| TC488 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -30.7383 | -0.853319 | 20 | 12 | Pose |
| TC488 | T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -25.3763 | -0.790924 | 21 | 12 | Pose |
| TC488 | T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -22.4861 | -0.68189 | 14 | 7 | Pose |
| TC488 | T21 native IFP available |
T21 selection_import_t21 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -23.7371 | -0.744518 | 16 | 10 | Pose |
| TC488 | T05 native IFP available |
T05 selection_import_t05 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -25.5232 | -0.848845 | 15 | 5 | Pose |
| TC488 | T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -28.3521 | -0.709684 | 20 | 6 | Pose |
| TC488 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -26.286 | -0.737232 | 17 | 7 | Pose |
| TC488 | T07 native IFP available |
T07 selection_import_t07 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -25.5867 | -0.829467 | 17 | 7 | Pose |
| TC488 | T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.7625 | -0.687894 | 18 | 3 | Pose |
| TC488 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.4665 | -0.67314 | 15 | 10 | Pose |
| TC488 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -19.5561 | -0.625326 | 16 | 9 | Pose |
| TC488 | T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.0966 | -0.765696 | 15 | 8 | Pose |
| TC488 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -17.8603 | -0.601518 | 15 | 5 | Pose |
| TC488 | T03 native IFP available |
T03 selection_import_t03 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -28.0312 | -0.78523 | 20 | 5 | Pose |
| TC488 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -23.732 | -0.688467 | 22 | 5 | Pose |