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 | T08 | T10 | T12 |
|---|---|---|---|---|---|---|
| Z25403962 | 0.946 | 0.902 | 3 | 0.82 | 0.94 | 0.95 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25403962 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -33.7698 | -1.33391 | 15 | 13 | Pose |
| Z25403962 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -28.318 | -1.09506 | 18 | 13 | Pose |
| Z25403962 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -35.2964 | -1.45603 | 16 | 5 | Pose |