2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC392 | T10 native IFP available |
T10 selection_import_t10 |
0.955 | 1.000 | 0.873 | native_similarity | final_rank_score | -27.7999 | -1.07531 | 17 | 11 | Pose |
| TC392 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -29.3772 | -1.01002 | 16 | 12 | Pose |
| TC392 | T01 native IFP available |
T01 selection_import_t01 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -26.2435 | -0.849466 | 19 | 7 | Pose |
| TC392 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -23.1893 | -0.929592 | 16 | 10 | Pose |
| TC392 | T13 native IFP available |
T13 selection_import_t13 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -26.5489 | -1.04133 | 21 | 9 | Pose |
| TC392 | T08 native IFP available |
T08 selection_import_t08 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -33.1094 | -1.19994 | 18 | 9 | Pose |
| TC392 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -26.3287 | -0.962424 | 12 | 5 | Pose |
| TC392 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -28.8915 | -0.992564 | 18 | 4 | Pose |
| TC392 | T07 native IFP available |
T07 selection_import_t07 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -35.2098 | -1.27835 | 18 | 6 | Pose |
| TC392 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -24.7932 | -0.90485 | 17 | 3 | Pose |
| TC392 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -20.8455 | -0.859939 | 19 | 3 | Pose |
| TC392 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.5389 | -0.719092 | 14 | 5 | Pose |
| TC392 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -21.1831 | -0.837279 | 19 | 6 | Pose |
| TC392 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.8374 | -0.930123 | 18 | 6 | Pose |
| TC392 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -21.5094 | -0.858206 | 14 | 7 | Pose |
| TC392 | T15 native IFP available |
T15 selection_import_t15 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -27.4818 | -1.01686 | 11 | 9 | Pose |