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 | T04 | T06 | T07 |
|---|---|---|---|---|---|---|
| Z19696757 | 0.868 | 0.817 | 3 | 0.87 | 0.79 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19696757 | T04 native IFP available |
T04 selection_import_t04 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -18.4615 | -1.1477 | 12 | 6 | Pose |
| Z19696757 | T07 native IFP available |
T07 selection_import_t07 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -28.3452 | -1.60647 | 15 | 9 | Pose |
| Z19696757 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -24.7621 | -1.15132 | 16 | 3 | Pose |