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 | T04 | T09 | T20 |
|---|---|---|---|---|---|---|---|
| MK205 | 0.823 | 0.809 | 4 | 0.82 | 0.82 | 0.80 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK205 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.0882 | -0.760329 | 19 | 0 | Pose |
| MK205 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -26.0466 | -0.844389 | 13 | 3 | Pose |
| MK205 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.2719 | -0.75179 | 17 | 1 | Pose |
| MK205 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.6593 | -0.592942 | 12 | 7 | Pose |