2 compounds in matrix
14 best compound-target hits listed
14 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57457889 | T11 native IFP available |
T11 selection_import_t11 |
0.923 | 1.000 | 0.779 | native_similarity | final_rank_score | -20.21 | -0.907256 | 14 | 8 | Pose |
| Z57457889 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -30.2356 | -1.11733 | 13 | 4 | Pose |
| Z57457889 | T22 native IFP available |
T22 selection_import_t22 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -29.1943 | -1.02476 | 22 | 16 | Pose |
| Z57457889 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -36.6273 | -1.13404 | 15 | 9 | Pose |
| Z57457889 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.9664 | -0.848983 | 16 | 4 | Pose |
| Z57457889 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -16.0129 | -0.797896 | 18 | 3 | Pose |
| Z57457889 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -28.1676 | -0.936064 | 18 | 4 | Pose |
| Z57457889 | T14 native IFP available |
T14 selection_import_t14 |
0.784 | 1.000 | 0.384 | native_similarity | final_rank_score | -20.7486 | -0.796377 | 19 | 3 | Pose |
| Z57457889 | T03 native IFP available |
T03 selection_import_t03 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -31.8463 | -1.07372 | 14 | 6 | Pose |
| Z57457889 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -20.6493 | -0.670596 | 8 | 8 | Pose |
| Z57457889 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -20.0016 | -0.774253 | 13 | 6 | Pose |
| Z57457889 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -23.1476 | -0.765173 | 14 | 4 | Pose |
| Z57457889 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -23.4879 | -0.777505 | 17 | 5 | Pose |
| Z57457889 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -30.6961 | -1.05411 | 21 | 4 | Pose |