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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46095146 [H]Oc1ccc(/C=C2\COc3ccccc3C2=O)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -23.0481 | -1.22981 | 16 | 7 | Pose |
| Z46095146 [H]Oc1ccc(/C=C2/COc3ccccc3C2=O)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -19.7393 | -1.2978 | 12 | 6 | Pose |