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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK212 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -18.4792 | -0.67916 | 11 | 5 | Pose |
| MK212 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -27.277 | -1.06365 | 16 | 11 | Pose |
| MK212 | T22 native IFP available |
T22 selection_import_t22 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -23.1964 | -1.00568 | 23 | 11 | Pose |
| MK212 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -22.083 | -0.959178 | 17 | 11 | Pose |
| MK212 | T10 native IFP available |
T10 selection_import_t10 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -21.4809 | -0.927355 | 13 | 16 | Pose |
| MK212 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -23.6338 | -0.891386 | 18 | 4 | Pose |
| MK212 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -25.5199 | -0.917016 | 18 | 4 | Pose |
| MK212 | T08 native IFP available |
T08 selection_import_t08 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -31.9296 | -1.10857 | 19 | 5 | Pose |
| MK212 | T07 native IFP available |
T07 selection_import_t07 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -24.3478 | -1.0565 | 16 | 4 | Pose |
| MK212 | T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -22.6572 | -0.90845 | 17 | 5 | Pose |
| MK212 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -22.4987 | -0.896443 | 15 | 5 | Pose |
| MK212 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -22.1717 | -0.793065 | 13 | 7 | Pose |
| MK212 | T17 native IFP available |
T17 selection_import_t17 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -17.4654 | -0.750638 | 14 | 4 | Pose |
| MK212 | T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -25.3934 | -0.981845 | 11 | 5 | Pose |