2 compounds in matrix
14 best compound-target hits listed
14 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK160 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -30.8877 | -1.11671 | 18 | 14 | Pose |
| MK160 | T01 native IFP available |
T01 selection_import_t01 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -22.1507 | -0.869741 | 21 | 6 | Pose |
| MK160 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -26.7027 | -1.0093 | 19 | 11 | Pose |
| MK160 | T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -26.8051 | -0.981534 | 17 | 9 | Pose |
| MK160 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -33.7448 | -1.23464 | 17 | 7 | Pose |
| MK160 | T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -23.4495 | -0.937389 | 19 | 7 | Pose |
| MK160 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.6002 | -1.11792 | 15 | 7 | Pose |
| MK160 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -21.7943 | -0.842261 | 19 | 3 | Pose |
| MK160 | T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.4762 | -0.774672 | 16 | 6 | Pose |
| MK160 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.5975 | -0.830967 | 15 | 3 | Pose |
| MK160 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.8941 | -0.960253 | 17 | 4 | Pose |
| MK160 | T15 native IFP available |
T15 selection_import_t15 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -25.6057 | -0.894118 | 12 | 10 | Pose |
| MK160 | T03 native IFP available |
T03 selection_import_t03 |
0.737 | 1.000 | 0.248 | native_similarity | final_rank_score | -27.7493 | -1.05294 | 13 | 5 | Pose |
| MK160 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.94 | -0.801915 | 12 | 7 | Pose |