2 compounds in matrix
7 best compound-target hits listed
7 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK26 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -23.783 | -0.768631 | 18 | 12 | Pose |
| MK26 | T10 native IFP available |
T10 selection_import_t10 |
0.917 | 1.000 | 0.762 | native_similarity | final_rank_score | -21.8396 | -0.742379 | 16 | 12 | Pose |
| MK26 | T11 native IFP available |
T11 selection_import_t11 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -20.5436 | -0.710593 | 20 | 3 | Pose |
| MK26 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -21.6464 | -0.730471 | 18 | 2 | Pose |
| MK26 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -20.093 | -0.712779 | 19 | 5 | Pose |
| MK26 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.331 | -0.658338 | 17 | 8 | Pose |
| MK26 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -20.8205 | -0.679398 | 24 | 5 | Pose |