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 | T10 | T12 | T17 | T22 |
|---|---|---|---|---|---|---|---|
| Z45537946 | 0.939 | 0.868 | 4 | 0.93 | 0.94 | 0.69 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45537946 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.827 | native_similarity | final_rank_score | -28.2203 | -1.36184 | 19 | 12 | Pose |
| Z45537946 | T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -24.4621 | -1.18549 | 15 | 14 | Pose |
| Z45537946 | T22 native IFP available |
T22 selection_import_t22 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -33.2451 | -1.55417 | 20 | 8 | Pose |
| Z45537946 | T17 native IFP available |
T17 selection_import_t17 |
0.694 | 1.000 | 0.125 | native_similarity | final_rank_score | -24.8686 | -1.12169 | 15 | 8 | Pose |