2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK211 | T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -26.0064 | -0.86353 | 21 | 11 | Pose |
| MK211 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -26.515 | -0.939195 | 18 | 11 | Pose |
| MK211 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -17.3714 | -0.62579 | 11 | 9 | Pose |
| MK211 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -20.2105 | -0.752336 | 14 | 6 | Pose |
| MK211 | T17 native IFP available |
T17 selection_import_t17 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -23.8503 | -0.891979 | 21 | 8 | Pose |
| MK211 | T09 native IFP available |
T09 selection_import_t09 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -22.7292 | -0.794452 | 18 | 5 | Pose |
| MK211 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.2829 | -0.855996 | 16 | 7 | Pose |
| MK211 | T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.9485 | -0.969686 | 18 | 9 | Pose |
| MK211 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -26.5781 | -0.779283 | 18 | 4 | Pose |
| MK211 | T13 native IFP available |
T13 selection_import_t13 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -29.0361 | -0.908111 | 17 | 6 | Pose |
| MK211 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -27.4888 | -0.881859 | 19 | 7 | Pose |
| MK211 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.2385 | -0.643978 | 17 | 5 | Pose |
| MK211 | T06 native IFP available |
T06 selection_import_t06 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.1442 | -0.71887 | 18 | 4 | Pose |