1 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T11 | T12 | T14 |
|---|---|---|---|---|---|---|---|
| MK186 | 0.871 | 0.844 | 4 | 0.82 | 0.86 | 0.87 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK186 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -23.2279 | -0.864394 | 15 | 9 | Pose |
| MK186 | T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -21.6124 | -0.778914 | 13 | 2 | Pose |
| MK186 | T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -20.3418 | -0.713487 | 13 | 3 | Pose |
| MK186 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.9789 | -0.800369 | 18 | 4 | Pose |