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 | T09 | T11 | T12 | T13 | T14 | T15 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_172
[H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1
|
0.896 | 0.838 | 5 | 0.86 | 0.79 | 0.90 | 0.86 | 0.78 | |||
|
KB_HAT_172
[H]N(c1ccc2c(c1)C[C@H]([N@+]1([H])CC[C@H](N([H])C(=O)C3CC3)CC1)C2)S(=O)(=O)c1cc(F)cc(F)c1
|
0.873 | 0.810 | 3 | 0.87 | 0.76 | 0.80 |
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_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -23.905 | -0.812088 | 21 | 10 | Pose |
| KB_HAT_172 [H]N(c1ccc2c(c1)C[C@H]([N@+]1([H])CC[C@H](N([H])C(=O)C3CC3)CC1)C2)S(=O)(=O)c1cc(F)cc(F)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -23.4473 | -0.780008 | 18 | 4 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -26.2276 | -0.832714 | 19 | 7 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.857 | 1.000 | 0.590 | native_similarity | final_rank_score | -27.1798 | -0.839245 | 20 | 2 | Pose |
| KB_HAT_172 [H]N(c1ccc2c(c1)C[C@H]([N@+]1([H])CC[C@H](N([H])C(=O)C3CC3)CC1)C2)S(=O)(=O)c1cc(F)cc(F)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.3564 | -0.726407 | 17 | 5 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -25.9773 | -0.838175 | 17 | 5 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.3464 | -0.674333 | 11 | 4 | Pose |
| KB_HAT_172 [H]N(c1ccc2c(c1)C[C@H]([N@+]1([H])CC[C@H](N([H])C(=O)C3CC3)CC1)C2)S(=O)(=O)c1cc(F)cc(F)c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.757 | 1.000 | 0.305 | native_similarity | final_rank_score | -18.5043 | -0.670857 | 15 | 9 | Pose |