1 compounds in matrix
7 best compound-target hits listed
7 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 | T05 | T10 | T11 | T12 | T14 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_54
CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
|
0.964 | 0.837 | 7 | 0.84 | 0.89 | 0.82 | 0.96 | 0.77 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -28.0949 | -1.18388 | 17 | 12 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -22.0405 | -0.998633 | 15 | 14 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -27.2468 | -1.07342 | 13 | 7 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -24.1953 | -1.00578 | 15 | 10 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -21.7804 | -0.883156 | 19 | 4 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -18.1914 | -0.784425 | 14 | 7 | Pose |
| KB_Leish_54 CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -20.6754 | -0.868572 | 12 | 5 | Pose |