1 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.
| Compound | Best | Mean | Targets | T09 | T17 |
|---|---|---|---|---|---|
|
ulfkktlib_445
[H]N(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cn(Cc2ccccc2)n2c(=O)cc[n+]([H])c12
|
0.900 | 0.863 | 2 | 0.83 | 0.90 |
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_445 [H]N(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cn(Cc2ccccc2)n2c(=O)cc[n+]([H])c12 |
T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -21.5077 | -0.809682 | 16 | 3 | Pose |
| ulfkktlib_445 [H]N(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cn(Cc2ccccc2)n2c(=O)cc[n+]([H])c12 |
T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -22.2897 | -0.881401 | 19 | 1 | Pose |