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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK24 | T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -13.2375 | -0.590291 | 10 | 6 | Pose |
| MK24 | T21 native IFP available |
T21 selection_import_t21 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -20.2471 | -0.719793 | 18 | 13 | Pose |
| MK24 | T22 native IFP available |
T22 selection_import_t22 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -31.6518 | -0.894038 | 16 | 8 | Pose |
| MK24 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -15.3697 | -0.615287 | 15 | 4 | Pose |
| MK24 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -26.0627 | -0.652326 | 14 | 9 | Pose |
| MK24 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -23.3913 | -0.688479 | 15 | 4 | Pose |
| MK24 | T17 native IFP available |
T17 selection_import_t17 |
0.778 | 1.000 | 0.364 | native_similarity | final_rank_score | -19.1392 | -0.666969 | 15 | 5 | Pose |