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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -19.2256 | -0.687515 | 13 | 5 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -22.1529 | -0.868621 | 13 | 5 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T05 native IFP available |
T05 selection_import_t05 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -26.478 | -1.07206 | 13 | 9 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -24.5079 | -0.908885 | 16 | 4 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.9084 | -0.897129 | 17 | 4 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T22 native IFP available |
T22 selection_import_t22 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -28.6576 | -1.09693 | 22 | 8 | Pose |
| TC232 [H]N(CCC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T19 native IFP available |
T19 selection_import_t19 |
0.766 | 1.000 | 0.333 | native_similarity | final_rank_score | -32.4054 | -1.17973 | 17 | 8 | Pose |