2 compounds in matrix
16 best compound-target hits listed
16 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK155 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -33.8409 | -1.15557 | 17 | 13 | Pose |
| MK155 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -26.73 | -0.971128 | 17 | 9 | Pose |
| MK155 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -26.8458 | -0.966775 | 21 | 10 | Pose |
| MK155 | T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -27.9274 | -1.01227 | 17 | 9 | Pose |
| MK155 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -27.4648 | -1.06759 | 16 | 12 | Pose |
| MK155 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -31.7293 | -1.12501 | 16 | 4 | Pose |
| MK155 | T11 native IFP available |
T11 selection_import_t11 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -21.9899 | -0.815055 | 19 | 5 | Pose |
| MK155 | T08 native IFP available |
T08 selection_import_t08 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -30.5394 | -1.08652 | 13 | 8 | Pose |
| MK155 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.9437 | -0.881496 | 19 | 2 | Pose |
| MK155 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.7991 | -0.87263 | 19 | 5 | Pose |
| MK155 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.7781 | -0.804218 | 16 | 4 | Pose |
| MK155 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.9199 | -0.764064 | 18 | 3 | Pose |
| MK155 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.326 | -0.852226 | 16 | 3 | Pose |
| MK155 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.7428 | -0.80505 | 12 | 6 | Pose |
| MK155 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.253 | native_similarity | final_rank_score | -26.5397 | -0.905764 | 12 | 3 | Pose |
| MK155 | T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -23.5994 | -0.850379 | 19 | 8 | Pose |