1 compounds in matrix
10 best compound-target hits listed
10 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.
| Compound | Best | Mean | Targets | T03 | T04 | T05 | T07 | T09 | T12 | T13 | T14 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK156 | 0.918 | 0.824 | 10 | 0.85 | 0.80 | 0.82 | 0.85 | 0.76 | 0.92 | 0.87 | 0.77 | 0.80 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK156 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -28.0706 | -1.22756 | 18 | 10 | Pose |
| MK156 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -28.6535 | -1.09429 | 15 | 9 | Pose |
| MK156 | T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -25.8552 | -1.07999 | 16 | 3 | Pose |
| MK156 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -30.3355 | -1.16095 | 18 | 8 | Pose |
| MK156 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -33.0935 | -1.26083 | 12 | 10 | Pose |
| MK156 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -16.5713 | -0.726221 | 10 | 4 | Pose |
| MK156 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -16.965 | -0.815034 | 13 | 6 | Pose |
| MK156 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.3269 | -1.03745 | 11 | 2 | Pose |
| MK156 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.3962 | -0.911524 | 13 | 3 | Pose |
| MK156 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -19.793 | -0.998736 | 14 | 2 | Pose |