2 compounds in matrix
19 best compound-target hits listed
19 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK179 | T06 native IFP available |
T06 selection_import_t06 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -25.3234 | -0.917081 | 21 | 6 | Pose |
| MK179 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -27.5832 | -1.02158 | 18 | 9 | Pose |
| MK179 | T10 native IFP available |
T10 selection_import_t10 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -18.2624 | -0.798056 | 14 | 8 | Pose |
| MK179 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -23.0963 | -0.81219 | 16 | 10 | Pose |
| MK179 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.8537 | -0.914004 | 19 | 3 | Pose |
| MK179 | T20 native IFP available |
T20 selection_import_t20 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -17.5537 | -0.690473 | 16 | 4 | Pose |
| MK179 | T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -34.5475 | -1.22318 | 21 | 13 | Pose |
| MK179 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -29.9543 | -0.94066 | 17 | 8 | Pose |
| MK179 | T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -24.7925 | -1.00795 | 14 | 4 | Pose |
| MK179 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.0038 | -0.929606 | 18 | 5 | Pose |
| MK179 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -21.8267 | -0.808595 | 15 | 3 | Pose |
| MK179 | T04 native IFP available |
T04 selection_import_t04 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -20.2039 | -0.803338 | 12 | 2 | Pose |
| MK179 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.7973 | -0.920565 | 18 | 2 | Pose |
| MK179 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -17.8132 | -0.831348 | 12 | 3 | Pose |
| MK179 | T11 native IFP available |
T11 selection_import_t11 |
0.778 | 1.000 | 0.367 | native_similarity | final_rank_score | -19.7407 | -0.819468 | 17 | 2 | Pose |
| MK179 | T08 native IFP available |
T08 selection_import_t08 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -31.0205 | -1.14891 | 13 | 5 | Pose |
| MK179 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -23.0605 | -0.900181 | 17 | 5 | Pose |
| MK179 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -21.3376 | -0.838018 | 15 | 5 | Pose |
| MK179 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -25.1719 | -0.848092 | 12 | 4 | Pose |