1 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T10 | T11 | T12 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z30857987
[H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1
|
0.947 | 0.869 | 8 | 0.83 | 0.83 | 0.95 | 0.83 | 0.91 | 0.73 | 0.94 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -20.2148 | -1.06026 | 16 | 13 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.941 | 1.000 | 0.833 | native_similarity | final_rank_score | -22.6406 | -1.04725 | 17 | 14 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -33.393 | -1.48918 | 21 | 10 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -28.7854 | -1.32651 | 18 | 12 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -22.1924 | -1.10311 | 19 | 4 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -25.4384 | -1.20709 | 15 | 5 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -26.8787 | -1.18885 | 18 | 5 | Pose |
| Z30857987 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)C(=O)Cc1ccc(Cl)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -30.3993 | -1.36019 | 19 | 6 | Pose |