2 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK170 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -29.0102 | -1.048 | 17 | 13 | Pose |
| MK170 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -28.6168 | -0.94793 | 16 | 10 | Pose |
| MK170 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -31.1449 | -0.995655 | 14 | 9 | Pose |
| MK170 | T08 native IFP available |
T08 selection_import_t08 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -32.9952 | -1.13539 | 17 | 5 | Pose |
| MK170 | T05 native IFP available |
T05 selection_import_t05 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -31.9657 | -1.07356 | 13 | 8 | Pose |
| MK170 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.9475 | -0.920788 | 11 | 2 | Pose |
| MK170 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -26.7614 | -0.999804 | 15 | 6 | Pose |
| MK170 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -25.8618 | -0.825961 | 12 | 5 | Pose |
| MK170 | T02 native IFP available |
T02 selection_import_t02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -24.9111 | -0.919227 | 16 | 8 | Pose |
| MK170 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -28.1372 | -1.07113 | 15 | 5 | Pose |
| MK170 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.7894 | -0.775031 | 14 | 6 | Pose |