2 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 | T01 | T07 | T08 | T09 | T11 | T12 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_chagas_52
[H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
|
0.962 | 0.900 | 4 | 0.88 | 0.82 | 0.96 | 0.93 | ||||
|
KB_chagas_52
[H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
|
0.871 | 0.820 | 4 | 0.82 | 0.80 | 0.79 | 0.87 |
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_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -20.9747 | -0.691317 | 11 | 7 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -24.6318 | -0.786143 | 17 | 10 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -33.6773 | -1.09407 | 17 | 8 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.9216 | -0.848346 | 18 | 9 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -23.9012 | -0.75464 | 20 | 2 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.0039 | -0.944851 | 20 | 4 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -30.0441 | -1.01735 | 17 | 3 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.4898 | -0.894312 | 17 | 5 | Pose |