1 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T06 | T13 | T22 |
|---|---|---|---|---|---|---|---|
|
Z26825047
[H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1
|
0.878 | 0.845 | 4 | 0.84 | 0.81 | 0.86 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -26.3753 | -1.07663 | 21 | 10 | Pose |
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -39.6354 | -1.03616 | 18 | 9 | Pose |
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -27.1903 | -0.946505 | 15 | 4 | Pose |
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -31.1319 | -0.918388 | 16 | 5 | Pose |