7 compounds in matrix
17 best compound-target hits listed
14 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 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_38
[H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1
|
0.904 | 0.833 | 7 | 0.80 | 0.85 | 0.83 | 0.87 | 0.77 | 0.81 | 0.90 | |||||||
|
KB_HAT_31
[H]O[C@]1(CC(=O)c2ccncc2)C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccc(Br)cc21
|
0.903 | 0.903 | 1 | 0.90 | |||||||||||||
|
KB_HAT_3
[H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1
|
0.891 | 0.822 | 5 | 0.89 | 0.86 | 0.73 | 0.78 | 0.86 | |||||||||
|
KB_HAT_37
[H]OC(=O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1
|
0.815 | 0.815 | 1 | 0.82 | |||||||||||||
|
KB_HAT_38
[H]OC1CCN(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1
|
0.806 | 0.806 | 1 | 0.81 | |||||||||||||
|
KB_HAT_33
[H]N1CCN(c2ccc(F)cc2)[C@H](C(=O)N(C)Cc2sc3cccc(OC)c3c2C)C1
|
0.766 | 0.766 | 1 | 0.77 | |||||||||||||
|
KB_HAT_34
[H]N(CCCCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O
|
0.731 | 0.731 | 1 | 0.73 |
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_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -13.7163 | -0.645957 | 10 | 6 | Pose |
| KB_HAT_31 [H]O[C@]1(CC(=O)c2ccncc2)C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccc(Br)cc21 |
T12 native IFP available |
T12 selection_import_t12 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -24.6976 | -0.850675 | 16 | 10 | Pose |
| KB_HAT_3 [H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1 |
T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -29.3213 | -1.14556 | 17 | 11 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -21.363 | -0.738978 | 15 | 6 | Pose |
| KB_HAT_3 [H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1 |
T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -40.2703 | -1.208 | 13 | 14 | Pose |
| KB_HAT_3 [H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1 |
T22 native IFP available |
T22 selection_import_t22 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -39.0386 | -1.19922 | 15 | 12 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -17.8182 | -0.820696 | 13 | 7 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -22.7438 | -0.93284 | 16 | 5 | Pose |
| KB_HAT_37 [H]OC(=O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -25.0027 | -0.761172 | 16 | 4 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.808 | -0.700886 | 14 | 2 | Pose |
| KB_HAT_38 [H]OC1CCN(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -27.9034 | -0.924583 | 20 | 2 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.736 | -0.836262 | 21 | 5 | Pose |
| KB_HAT_3 [H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1 |
T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -26.5148 | -0.835843 | 8 | 10 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.2147 | -0.79455 | 19 | 5 | Pose |
| KB_HAT_33 [H]N1CCN(c2ccc(F)cc2)[C@H](C(=O)N(C)Cc2sc3cccc(OC)c3c2C)C1 |
T08 native IFP available |
T08 selection_import_t08 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -28.998 | -1.06962 | 11 | 2 | Pose |
| KB_HAT_34 [H]N(CCCCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -23.1198 | -0.974078 | 22 | 7 | Pose |
| KB_HAT_3 [H]N(C(=O)c1ccccc1-n1cnnn1)c1nc(-c2ccccn2)cs1 |
T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -35.6626 | -1.34243 | 17 | 8 | Pose |