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 | T04 | T06 | T18 |
|---|---|---|---|---|---|---|
|
Z25831748
CCc1nnc(/N=C(\O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1
|
0.821 | 0.814 | 3 | 0.82 | 0.80 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25831748 CCc1nnc(/N=C(\O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 |
T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -38.2072 | -1.04947 | 10 | 3 | Pose |
| Z25831748 CCc1nnc(/N=C(\O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 |
T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -25.6657 | -0.693794 | 13 | 6 | Pose |
| Z25831748 CCc1nnc(/N=C(\O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 |
T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -32.4178 | -0.8053 | 17 | 3 | Pose |