2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -22.9464 | -0.755466 | 14 | 11 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -23.3 | -0.962162 | 24 | 11 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -26.1642 | -0.880014 | 16 | 10 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -23.0705 | -0.732557 | 15 | 8 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.2539 | -0.734099 | 21 | 4 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -32.2042 | -1.01581 | 16 | 14 | Pose |
| Z31546448 [H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.4 | -0.733808 | 11 | 2 | Pose |