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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56929378 [H]Oc1c(Br)cc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])CCOC)cc1OC |
T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -20.6756 | -1.3195 | 19 | 7 | Pose |
| Z56929378 COCC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -27.6623 | -1.15848 | 20 | 4 | Pose |