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 | T10 | T11 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_115
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br
|
0.952 | 0.855 | 7 | 0.84 | 0.92 | 0.95 | 0.89 | 0.75 | 0.73 | 0.90 |
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_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.864 | native_similarity | final_rank_score | -13.2707 | -0.942215 | 17 | 11 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T02 native IFP available |
T02 selection_import_t02 |
0.920 | 1.000 | 0.770 | native_similarity | final_rank_score | -23.6644 | -1.00152 | 20 | 6 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T22 native IFP available |
T22 selection_import_t22 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -24.6608 | -1.05438 | 20 | 6 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -19.1155 | -0.847649 | 17 | 5 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -19.2987 | -0.987041 | 17 | 7 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -18.5212 | -0.90859 | 22 | 8 | Pose |
| KB_HAT_115 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])[C@H]2CC[C@H](N([H])S(C)(=O)=O)CC2)ncc1Br |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -30.6381 | -1.07485 | 22 | 7 | Pose |