1 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.
| Compound | Best | Mean | Targets | T01 | T02 | T08 | T13 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| MK44 | 0.915 | 0.871 | 7 | 0.84 | 0.84 | 0.85 | 0.89 | 0.86 | 0.90 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK44 | T22 native IFP available |
T22 selection_import_t22 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -28.5081 | -1.07428 | 21 | 6 | Pose |
| MK44 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -21.098 | -0.773136 | 17 | 5 | Pose |
| MK44 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -26.4713 | -1.04887 | 21 | 6 | Pose |
| MK44 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -17.8172 | -0.604344 | 11 | 4 | Pose |
| MK44 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -30.0306 | -1.08957 | 15 | 5 | Pose |
| MK44 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -28.9042 | -0.969584 | 19 | 2 | Pose |
| MK44 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.7339 | -0.948063 | 19 | 2 | Pose |