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 | T06 | T12 |
|---|---|---|---|---|---|---|
| Z25045815 | 0.877 | 0.829 | 3 | 0.82 | 0.79 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25045815 | T12 native IFP available |
T12 selection_import_t12 |
0.877 | 1.000 | 0.647 | native_similarity | final_rank_score | -27.8069 | -1.16741 | 17 | 8 | Pose |
| Z25045815 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -29.0905 | -1.23263 | 14 | 3 | Pose |
| Z25045815 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -16.7386 | -0.946672 | 15 | 0 | Pose |