1 compounds in matrix
1 best compound-target hits listed
1 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 | T05 |
|---|---|---|---|---|
|
ulfkktlib_3301
[H]N(/N=C(/Br)c1ccccc1)c1ccc2nc(-c3ccccc3)c(Br)n2n1
|
0.864 | 0.864 | 1 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3301 [H]N(/N=C(/Br)c1ccccc1)c1ccc2nc(-c3ccccc3)c(Br)n2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -29.9446 | -1.06977 | 15 | 5 | Pose |