2 compounds in matrix
7 best compound-target hits listed
7 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK172A | T11 native IFP available |
T11 selection_import_t11 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -20.3939 | -0.717114 | 15 | 4 | Pose |
| MK172 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -18.816 | -0.740586 | 14 | 12 | Pose |
| MK172 | T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.3962 | -0.731548 | 14 | 5 | Pose |
| MK172A | T12 native IFP available |
T12 selection_import_t12 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -33.6248 | -0.965332 | 17 | 8 | Pose |
| MK172 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -24.6982 | -0.848591 | 13 | 1 | Pose |
| MK172A | T09 native IFP available |
T09 selection_import_t09 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.8966 | -0.805564 | 14 | 6 | Pose |
| MK172A | T14 native IFP available |
T14 selection_import_t14 |
0.740 | 1.000 | 0.257 | native_similarity | final_rank_score | -28.6065 | -0.741369 | 16 | 6 | Pose |