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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK217 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -25.5206 | -1.02101 | 18 | 12 | Pose |
| MK217 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -29.3968 | -1.11974 | 18 | 11 | Pose |
| MK217 | T01 native IFP available |
T01 selection_import_t01 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -25.1453 | -0.933689 | 21 | 11 | Pose |
| MK217 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -24.1464 | -0.845928 | 17 | 8 | Pose |
| MK217 | T08 native IFP available |
T08 selection_import_t08 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -30.9473 | -1.21355 | 16 | 7 | Pose |
| MK217 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.7152 | -0.951662 | 12 | 6 | Pose |
| MK217 | T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -28.665 | -1.02891 | 19 | 4 | Pose |
| MK217 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.321 | -1.00251 | 17 | 7 | Pose |
| MK217 | T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -36.348 | -1.34281 | 18 | 7 | Pose |
| MK217 | T06 native IFP available |
T06 selection_import_t06 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -19.2443 | -0.81043 | 18 | 4 | Pose |
| MK217 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.259 | -0.774378 | 16 | 5 | Pose |
| MK217 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.3471 | -0.854583 | 17 | 2 | Pose |
| MK217 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -29.1429 | -1.07479 | 17 | 4 | Pose |
| MK217 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -20.0163 | -0.863187 | 14 | 8 | Pose |
| MK217 | T15 native IFP available |
T15 selection_import_t15 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -22.0884 | -0.888962 | 12 | 10 | Pose |
| MK217 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -20.814 | -0.826607 | 14 | 7 | Pose |