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 | T01 | T02 | T06 | T07 | T08 | T11 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_118
[H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1
|
0.887 | 0.838 | 7 | 0.85 | 0.88 | 0.82 | 0.89 | 0.83 | 0.81 | 0.79 |
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_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -35.3362 | -1.33485 | 16 | 9 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -22.1541 | -1.08501 | 17 | 4 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -25.2784 | -1.06423 | 19 | 6 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -22.4311 | -1.35753 | 13 | 12 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.7934 | -0.980685 | 17 | 4 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.4856 | -1.01212 | 18 | 4 | Pose |
| KB_HAT_118 [H]N([H])C(=O)c1ncc(N([H])[C@@H]2CCC[N+]([H])([H])C2)nc1N([H])c1cccc(Cl)c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -11.2779 | -0.89686 | 15 | 5 | Pose |