2 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK7 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.9334 | -1.10466 | 18 | 14 | Pose |
| MK7 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -21.3791 | -0.973209 | 17 | 10 | Pose |
| MK7 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -20.928 | -1.02176 | 16 | 12 | Pose |
| MK7 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -23.3757 | -0.940131 | 18 | 6 | Pose |
| MK70 | T09 native IFP available |
T09 selection_import_t09 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -19.4952 | -1.03796 | 18 | 7 | Pose |
| MK7 | T22 native IFP available |
T22 selection_import_t22 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -25.221 | -1.11878 | 19 | 11 | Pose |
| MK7 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -18.4462 | -0.717319 | 10 | 8 | Pose |
| MK7 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -23.1393 | -0.859397 | 11 | 6 | Pose |