2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49597668 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -26.9697 | -0.991393 | 16 | 8 | Pose |
| Z49597668 | T22 native IFP available |
T22 selection_import_t22 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -28.7845 | -1.10643 | 22 | 11 | Pose |
| Z49597668 | T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -21.4421 | -0.962335 | 16 | 10 | Pose |
| Z49597668 | T13 native IFP available |
T13 selection_import_t13 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -24.2501 | -0.990361 | 21 | 9 | Pose |
| Z49597668 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -19.3548 | -0.866308 | 17 | 3 | Pose |
| Z49597668 | T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -33.6293 | -1.27557 | 18 | 6 | Pose |
| Z49597668 | T08 native IFP available |
T08 selection_import_t08 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -32.6851 | -1.23737 | 17 | 5 | Pose |
| Z49597668 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -31.2434 | -0.922035 | 12 | 3 | Pose |
| Z49597668 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.6835 | -0.818645 | 18 | 2 | Pose |
| Z49597668 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.5455 | -0.863483 | 13 | 5 | Pose |
| Z49597668 | T09 native IFP available |
T09 selection_import_t09 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -26.0195 | -0.919535 | 18 | 7 | Pose |
| Z49597668 | T16 native IFP available |
T16 selection_import_t16 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -22.2922 | -0.831817 | 10 | 5 | Pose |
| Z49597668 | T17 native IFP available |
T17 selection_import_t17 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -22.5883 | -0.846877 | 15 | 4 | Pose |