12 compounds in matrix
26 best compound-target hits listed
16 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T14 | T15 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_chagas_34
[H][N+]([H])(Cc1cc2ccccc2o1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1
|
0.892 | 0.844 | 4 | 0.89 | 0.81 | 0.81 | 0.86 | ||||||||||||
|
KB_chagas_35
[H]N(CCc1cccc[n+]1[H])C(=O)[C@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1
|
0.865 | 0.849 | 2 | 0.86 | 0.83 | ||||||||||||||
|
KB_chagas_35
[H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1
|
0.859 | 0.858 | 2 | 0.86 | 0.86 | ||||||||||||||
|
KB_chagas_35
[H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
|
0.858 | 0.815 | 3 | 0.86 | 0.80 | 0.79 | |||||||||||||
|
KB_chagas_32
[H][N+]([H])([H])C[C@@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1
|
0.856 | 0.847 | 3 | 0.85 | 0.86 | 0.83 | |||||||||||||
|
KB_chagas_34
[H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1
|
0.823 | 0.809 | 6 | 0.82 | 0.82 | 0.80 | 0.82 | 0.80 | 0.79 | ||||||||||
|
KB_chagas_38
[H]n1c(C(=O)N2CCCC[C@H]2c2ccc[n+]([H])c2)cc2cc(Cl)ccc21
|
0.819 | 0.819 | 1 | 0.82 | |||||||||||||||
|
KB_chagas_3
[H]N(CCc1cccc(OC)c1)C(=O)[C@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)cc2)CC1
|
0.807 | 0.807 | 1 | 0.81 | |||||||||||||||
|
KB_chagas_35
[H]N(CCc1ccccn1)C(=O)[C@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
|
0.807 | 0.807 | 1 | 0.81 | |||||||||||||||
|
KB_chagas_32
[H][N+]([H])([H])C[C@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1
|
0.806 | 0.806 | 1 | 0.81 | |||||||||||||||
|
KB_chagas_3
[H]N(CCc1cccc(OC)c1)C(=O)[C@@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)cc2)CC1
|
0.796 | 0.796 | 1 | 0.80 | |||||||||||||||
|
KB_chagas_35
[H]N(CCc1ccccn1)C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
|
0.743 | 0.743 | 1 | 0.74 |
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_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.8818 | -0.857409 | 18 | 1 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -18.0915 | -0.792181 | 19 | 4 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T22 native IFP available |
T22 selection_import_t22 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.731 | -0.991474 | 25 | 6 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -26.7575 | -0.859551 | 20 | 3 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -34.2958 | -1.02978 | 17 | 3 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -26.7405 | -0.914205 | 19 | 4 | Pose |
| KB_chagas_32 [H][N+]([H])([H])C[C@@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -29.4868 | -1.12202 | 16 | 3 | Pose |
| KB_chagas_32 [H][N+]([H])([H])C[C@@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -19.8042 | -0.918241 | 14 | 4 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -22.9419 | -1.0054 | 18 | 2 | Pose |
| KB_chagas_32 [H][N+]([H])([H])C[C@@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -30.6719 | -1.28702 | 13 | 3 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -20.7917 | -0.816792 | 17 | 1 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -28.5447 | -0.982697 | 18 | 2 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.4797 | -0.849187 | 18 | 2 | Pose |
| KB_chagas_38 [H]n1c(C(=O)N2CCCC[C@H]2c2ccc[n+]([H])c2)cc2cc(Cl)ccc21 |
T11 native IFP available |
T11 selection_import_t11 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -20.2612 | -1.00784 | 16 | 2 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.7488 | -0.852181 | 14 | 0 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)[C@H]1CC[N@@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.5775 | -0.698753 | 15 | 3 | Pose |
| KB_chagas_3 [H]N(CCc1cccc(OC)c1)C(=O)[C@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)cc2)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.9079 | -0.803823 | 18 | 6 | Pose |
| KB_chagas_35 [H]N(CCc1ccccn1)C(=O)[C@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.2988 | -0.653832 | 14 | 3 | Pose |
| KB_chagas_32 [H][N+]([H])([H])C[C@H](Oc1cnc(-c2ccco2)c(-c2ccnn2C)c1)c1ccccc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -19.6211 | -1.05291 | 12 | 5 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -22.0411 | -0.763496 | 18 | 3 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.0936 | -0.80525 | 17 | 1 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T05 native IFP available |
T05 selection_import_t05 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -24.265 | -0.868961 | 15 | 3 | Pose |
| KB_chagas_3 [H]N(CCc1cccc(OC)c1)C(=O)[C@@H](c1cnn([H])c1)[N+]1([H])CCN(c2ccc(Cl)cc2)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -25.534 | -0.847008 | 14 | 3 | Pose |
| KB_chagas_34 [H][N+]([H])(Cc1cc2ccccc2o1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -19.4104 | -0.671206 | 12 | 4 | Pose |
| KB_chagas_35 [H]N(CCc1cccc[n+]1[H])C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -27.7588 | -0.962091 | 16 | 6 | Pose |
| KB_chagas_35 [H]N(CCc1ccccn1)C(=O)[C@@H](c1cnn([H])c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -28.004 | -0.848194 | 15 | 7 | Pose |