1 compounds in matrix
3 best compound-target hits listed
3 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 | T10 | T21 | T22 |
|---|---|---|---|---|---|---|
|
Z2418739356
[H]Oc1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1
|
0.907 | 0.845 | 3 | 0.85 | 0.91 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2418739356 [H]Oc1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -24.7444 | -1.23846 | 17 | 5 | Pose |
| Z2418739356 [H]Oc1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -20.2432 | -1.25378 | 12 | 9 | Pose |
| Z2418739356 [H]Oc1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -27.0943 | -1.52803 | 17 | 13 | Pose |