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 | T09 |
|---|---|---|---|---|
|
ulfkktlib_874
C/C(=C/C=[N+]1CC[N+](=C/C=C(\C)c2cc(-c3ccccc3)oc2O)CC1)c1nc(-c2ccccc2)oc1O
|
0.844 | 0.844 | 1 | 0.84 |
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_874 C/C(=C/C=[N+]1CC[N+](=C/C=C(\C)c2cc(-c3ccccc3)oc2O)CC1)c1nc(-c2ccccc2)oc1O |
T09 native IFP available |
T09 selection_import_t09 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -24.533 | -0.665883 | 19 | 4 | Pose |