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 | T04 | T11 | T13 | T14 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_185
[H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H]
|
0.865 | 0.818 | 6 | 0.79 | 0.86 | 0.84 | 0.80 | 0.80 | 0.81 | ||
|
KB_HAT_185
[H]N([H])C(=Nc1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)N([H])[H]
|
0.808 | 0.794 | 2 | 0.81 | 0.78 |
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_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -18.1972 | -0.998783 | 16 | 7 | Pose |
| KB_HAT_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -22.9902 | -1.05527 | 22 | 9 | Pose |
| KB_HAT_185 [H]N([H])C(=Nc1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)N([H])[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -22.1434 | -0.946556 | 14 | 9 | Pose |
| KB_HAT_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -20.1478 | -0.851435 | 11 | 6 | Pose |
| KB_HAT_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.1713 | -0.921814 | 19 | 5 | Pose |
| KB_HAT_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -21.24 | -0.950138 | 21 | 5 | Pose |
| KB_HAT_185 [H]N([H])C(N([H])c1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)=[N+]([H])[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.4653 | -1.18883 | 17 | 8 | Pose |
| KB_HAT_185 [H]N([H])C(=Nc1nc(-c2ccc(N([H])C(N([H])CC[N+]3([H])CCCC3)=[N+]([H])[H])cc2)cs1)N([H])[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -15.3194 | -0.857551 | 14 | 8 | Pose |