1 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 | T05 | T10 | T22 |
|---|---|---|---|---|---|---|
| Z276200254 | 0.949 | 0.889 | 3 | 0.85 | 0.95 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z276200254 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -20.0261 | -0.886304 | 17 | 10 | Pose |
| Z276200254 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -28.1392 | -1.12609 | 23 | 15 | Pose |
| Z276200254 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -24.041 | -1.07187 | 15 | 14 | Pose |