2 compounds in matrix
3 best compound-target hits listed
3 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 | T07 | T09 | T15 |
|---|---|---|---|---|---|---|
| Z165051308 | 0.878 | 0.878 | 1 | 0.88 | ||
| Z165051308 | 0.867 | 0.834 | 2 | 0.87 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z165051308 | T09 native IFP available |
T09 selection_import_t09 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -18.9873 | -0.969493 | 19 | 3 | Pose |
| Z165051308 | T07 native IFP available |
T07 selection_import_t07 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -26.9304 | -1.23988 | 15 | 5 | Pose |
| Z165051308 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.5333 | -0.929997 | 12 | 6 | Pose |