2 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 | T03 | T08 | T14 | T18 |
|---|---|---|---|---|---|---|---|
| Z1530532754 | 0.847 | 0.822 | 2 | 0.85 | 0.80 | ||
| Z1530532754 | 0.803 | 0.784 | 2 | 0.80 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1530532754 | T03 native IFP available |
T03 selection_import_t03 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -26.5362 | -1.00284 | 19 | 3 | Pose |
| Z1530532754 | T08 native IFP available |
T08 selection_import_t08 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -29.2226 | -1.19966 | 14 | 2 | Pose |
| Z1530532754 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -20.09 | -0.769051 | 13 | 3 | Pose |
| Z1530532754 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -20.4761 | -0.810314 | 12 | 2 | Pose |