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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z48204477 [H]n1c(C)c(C(=O)/C(C#N)=c2/s/c(=C\c3ccncc3)c(=O)n2-c2c(C)cccc2C)c2ccccc21 |
T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -21.9238 | -0.753463 | 18 | 1 | Pose |
| Z48204477 [H]n1c(C)c(C(=O)/C(C#N)=c2\s/c(=C/c3cc[n+]([H])cc3)c(=O)n2-c2c(C)cccc2C)c2ccccc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.5424 | -0.626966 | 18 | 1 | Pose |