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 | T14 | T17 | T19 |
|---|---|---|---|---|---|---|
| Z199054106 | 0.878 | 0.791 | 3 | 0.77 | 0.88 | 0.72 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z199054106 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -18.2427 | -0.776554 | 17 | 4 | Pose |
| Z199054106 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -20.0211 | -0.728918 | 12 | 3 | Pose |
| Z199054106 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -30.0889 | -1.06752 | 20 | 4 | Pose |