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 | T05 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|
| Z2737721067 | 0.910 | 0.808 | 4 | 0.84 | 0.77 | 0.71 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2737721067 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -35.3105 | -1.40245 | 15 | 9 | Pose |
| Z2737721067 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -32.4374 | -1.35843 | 12 | 8 | Pose |
| Z2737721067 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -24.7027 | -1.19332 | 13 | 6 | Pose |
| Z2737721067 | T17 native IFP available |
T17 selection_import_t17 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -28.7815 | -1.11879 | 11 | 6 | Pose |