2 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK221 | T10 native IFP available |
T10 selection_import_t10 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -25.0393 | -0.952362 | 18 | 11 | Pose |
| MK221 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -24.1582 | -0.850559 | 17 | 9 | Pose |
| MK221 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -26.5329 | -0.96868 | 18 | 9 | Pose |
| MK221 | T03 native IFP available |
T03 selection_import_t03 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -25.638 | -0.852875 | 17 | 5 | Pose |
| MK221 | T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -18.9353 | -0.697525 | 19 | 6 | Pose |
| MK221 | T13 native IFP available |
T13 selection_import_t13 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -23.0569 | -0.860195 | 18 | 14 | Pose |
| MK221 | T14 native IFP available |
T14 selection_import_t14 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -20.4346 | -0.72587 | 16 | 11 | Pose |
| MK221 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -26.071 | -0.934394 | 15 | 5 | Pose |
| MK221 | T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -20.1332 | -0.793315 | 20 | 4 | Pose |
| MK221 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.6032 | -0.611785 | 14 | 8 | Pose |
| MK221 | T06 native IFP available |
T06 selection_import_t06 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -21.4215 | -0.801816 | 19 | 4 | Pose |
| MK221 | T11 native IFP available |
T11 selection_import_t11 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -22.1827 | -0.753355 | 20 | 4 | Pose |