2 compounds in matrix
15 best compound-target hits listed
15 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49734016 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.561 | -0.728846 | 11 | 7 | Pose |
| Z49734016 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -20.9833 | -0.924269 | 17 | 10 | Pose |
| Z49734016 | T22 native IFP available |
T22 selection_import_t22 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -28.4808 | -1.14047 | 22 | 7 | Pose |
| Z49734016 | T13 native IFP available |
T13 selection_import_t13 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -29.341 | -0.960121 | 21 | 8 | Pose |
| Z49734016 | T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -35.5526 | -1.184 | 21 | 9 | Pose |
| Z49734016 | T08 native IFP available |
T08 selection_import_t08 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -33.0798 | -1.21427 | 15 | 7 | Pose |
| Z49734016 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -27.4092 | -0.922927 | 17 | 3 | Pose |
| Z49734016 | T02 native IFP available |
T02 selection_import_t02 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -27.1396 | -0.961824 | 15 | 3 | Pose |
| Z49734016 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.2984 | -0.800422 | 18 | 5 | Pose |
| Z49734016 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -24.472 | -0.905103 | 17 | 7 | Pose |
| Z49734016 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -25.6648 | -0.827527 | 12 | 7 | Pose |
| Z49734016 | T19 native IFP available |
T19 selection_import_t19 |
0.772 | 1.000 | 0.350 | native_similarity | final_rank_score | -29.6637 | -1.13381 | 12 | 7 | Pose |
| Z49734016 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -22.0048 | -0.856245 | 19 | 5 | Pose |
| Z49734016 | T03 native IFP available |
T03 selection_import_t03 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.7016 | -0.959762 | 15 | 9 | Pose |
| Z49734016 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -24.4732 | -0.784032 | 13 | 6 | Pose |