2 compounds in matrix
2 best compound-target hits listed
2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57201291 [H]OC[C@H](O)[C@@H]1OC(=O)C(O)=C1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.841 | native_similarity | final_rank_score | -23.395 | -2.10985 | 16 | 13 | Pose |
| Z57201291 [H]OC[C@@H](O[H])[C@@H]1OC(=O)C(O[H])=C1O |
T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.391 | native_similarity | final_rank_score | -26.1604 | -2.29011 | 8 | 8 | Pose |