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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK47 | T21 native IFP available |
T21 selection_import_t21 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.5369 | -1.13636 | 18 | 11 | Pose |
| MK47 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -21.3662 | -1.09194 | 14 | 6 | Pose |
| MK47 | T13 native IFP available |
T13 selection_import_t13 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -32.0406 | -1.40551 | 18 | 12 | Pose |
| MK47 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -23.0727 | -1.29643 | 18 | 5 | Pose |
| MK47 | T09 native IFP available |
T09 selection_import_t09 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -27.4486 | -1.17492 | 14 | 11 | Pose |
| MK47 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -13.9191 | -0.787157 | 13 | 10 | Pose |
| MK47 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -19.17 | -1.07057 | 13 | 10 | Pose |
| MK47 | T22 native IFP available |
T22 selection_import_t22 |
0.786 | 1.000 | 0.390 | native_similarity | final_rank_score | -23.833 | -1.30285 | 18 | 16 | Pose |
| MK47 | T03 native IFP available |
T03 selection_import_t03 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -20.9957 | -1.12079 | 10 | 6 | Pose |
| MK47 | T02 native IFP available |
T02 selection_import_t02 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.1033 | -1.16076 | 15 | 5 | Pose |
| MK47 | T01 native IFP available |
T01 selection_import_t01 |
0.724 | 1.000 | 0.212 | native_similarity | final_rank_score | -23.385 | -1.15564 | 11 | 4 | Pose |