2 compounds in matrix
18 best compound-target hits listed
18 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK219 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.1227 | -0.655457 | 11 | 7 | Pose |
| MK219 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.8418 | -1.05167 | 18 | 13 | Pose |
| MK219 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -26.2086 | -0.939527 | 15 | 16 | Pose |
| MK219 | T12 native IFP available |
T12 selection_import_t12 |
0.914 | 1.000 | 0.756 | native_similarity | final_rank_score | -24.5452 | -1.02523 | 18 | 10 | Pose |
| MK219 | T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -22.9516 | -0.869732 | 18 | 3 | Pose |
| MK219 | T13 native IFP available |
T13 selection_import_t13 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -21.9628 | -0.919734 | 18 | 10 | Pose |
| MK219 | T22 native IFP available |
T22 selection_import_t22 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -21.8269 | -0.970374 | 23 | 13 | Pose |
| MK219 | T07 native IFP available |
T07 selection_import_t07 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -31.6043 | -1.27139 | 19 | 10 | Pose |
| MK219 | T09 native IFP available |
T09 selection_import_t09 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -20.296 | -0.840741 | 18 | 7 | Pose |
| MK219 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -22.5817 | -0.793892 | 14 | 3 | Pose |
| MK219 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -23.2914 | -1.01026 | 17 | 7 | Pose |
| MK219 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -23.8784 | -0.909592 | 20 | 2 | Pose |
| MK219 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.7415 | -0.847963 | 18 | 4 | Pose |
| MK219 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -18.3424 | -0.719662 | 15 | 7 | Pose |
| MK219 | T06 native IFP available |
T06 selection_import_t06 |
0.815 | 1.000 | 0.470 | native_similarity | final_rank_score | -20.4397 | -0.775134 | 20 | 3 | Pose |
| MK219 | T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -22.7305 | -0.902686 | 19 | 9 | Pose |
| MK219 | T18 native IFP available |
T18 selection_import_t18 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -17.9163 | -0.671287 | 16 | 7 | Pose |
| MK219 | T15 native IFP available |
T15 selection_import_t15 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -19.7213 | -0.760916 | 14 | 10 | Pose |