2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK136 | T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -23.1355 | -0.867396 | 18 | 8 | Pose |
| MK136 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -25.4095 | -0.868009 | 16 | 8 | Pose |
| MK136 | T07 native IFP available |
T07 selection_import_t07 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -26.447 | -1.02406 | 16 | 4 | Pose |
| MK136 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -22.5164 | -0.968409 | 19 | 11 | Pose |
| MK136 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.6865 | -1.0108 | 15 | 4 | Pose |
| MK136 | T06 native IFP available |
T06 selection_import_t06 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -11.5868 | -0.760311 | 19 | 5 | Pose |
| MK136 | T05 native IFP available |
T05 selection_import_t05 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -24.534 | -0.958256 | 15 | 5 | Pose |
| MK136 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -13.9525 | -0.637943 | 13 | 6 | Pose |
| MK136 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -17.4403 | -0.785746 | 16 | 7 | Pose |