14 compounds in matrix
35 best compound-target hits listed
17 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 | T04 | T06 | T07 | T08 | T09 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_chagas_52
[H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
|
0.962 | 0.900 | 4 | 0.88 | 0.82 | 0.96 | 0.93 | |||||||||||||
|
KB_chagas_54
[H]N(CCC[N+]([H])([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H]
|
0.894 | 0.834 | 3 | 0.79 | 0.82 | 0.89 | ||||||||||||||
|
KB_chagas_58
[H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1
|
0.894 | 0.868 | 2 | 0.89 | 0.84 | |||||||||||||||
|
KB_chagas_54
[H]N(CCCN([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H]
|
0.891 | 0.816 | 3 | 0.80 | 0.76 | 0.89 | ||||||||||||||
|
KB_chagas_54
[H]N(CCC[N+]([H])([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H]
|
0.872 | 0.832 | 2 | 0.87 | 0.79 | |||||||||||||||
|
KB_chagas_52
[H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1
|
0.871 | 0.820 | 4 | 0.82 | 0.80 | 0.79 | 0.87 | |||||||||||||
|
KB_chagas_5
[H]N(C(=O)c1cnn2c1N=C(C)/C(=C(/O)N([H])c1ccc(Cl)cc1)[C@@H]2c1cc[n+]([H])cc1)c1ccccc1
|
0.864 | 0.814 | 3 | 0.86 | 0.86 | 0.71 | ||||||||||||||
|
KB_chagas_5
[H]N(C(=O)C1=C(C)N([H])c2c(C(=O)N([H])c3ccccc3)cnn2[C@H]1c1ccncc1)c1ccc(Cl)cc1
|
0.861 | 0.831 | 2 | 0.86 | 0.80 | |||||||||||||||
|
KB_chagas_51
[H]n1c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c([N+](=O)O)c1=O
|
0.859 | 0.851 | 2 | 0.86 | 0.84 | |||||||||||||||
|
KB_chagas_54
[H]N(CCCN([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H]
|
0.858 | 0.801 | 4 | 0.85 | 0.86 | 0.78 | 0.71 | |||||||||||||
|
KB_chagas_53
[H]O[C@]1(C(=O)N([H])c2c(F)cnc3ccc(OC)nc23)CC[C@H](N([H])Cc2ccc3c(c2)OCCO3)CC1
|
0.848 | 0.800 | 2 | 0.75 | 0.85 | |||||||||||||||
|
KB_chagas_56
[H]N([H])C(=O)[C@]1(N([H])c2ccc(C(C)(C)C)cc2)CC[N@@+]([H])(Cc2ccccc2)CC1
|
0.837 | 0.835 | 2 | 0.83 | 0.84 | |||||||||||||||
|
KB_chagas_50
[H]n1cc(CCOc2nccnc2-c2ccncc2)c2ccccc21
|
0.810 | 0.810 | 1 | 0.81 | ||||||||||||||||
|
KB_chagas_57
[H]N(C(=O)N([H])[C@@H](C)c1sc2ncnn2c1C)c1cccc(Cl)c1
|
0.751 | 0.751 | 1 | 0.75 |
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_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -20.9747 | -0.691317 | 11 | 7 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -24.6318 | -0.786143 | 17 | 10 | Pose |
| KB_chagas_54 [H]N(CCC[N+]([H])([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -16.0437 | -0.674819 | 12 | 4 | Pose |
| KB_chagas_58 [H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -21.4805 | -0.950213 | 14 | 3 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -28.798 | -1.21632 | 22 | 6 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -33.6773 | -1.09407 | 17 | 8 | Pose |
| KB_chagas_54 [H]N(CCC[N+]([H])([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.615 | -1.04231 | 19 | 3 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.9216 | -0.848346 | 18 | 9 | Pose |
| KB_chagas_5 [H]N(C(=O)c1cnn2c1N=C(C)/C(=C(/O)N([H])c1ccc(Cl)cc1)[C@@H]2c1cc[n+]([H])cc1)c1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -16.4231 | -0.73678 | 18 | 4 | Pose |
| KB_chagas_5 [H]N(C(=O)c1cnn2c1N=C(C)/C(=C(/O)N([H])c1ccc(Cl)cc1)[C@@H]2c1cc[n+]([H])cc1)c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -17.7383 | -0.773648 | 18 | 4 | Pose |
| KB_chagas_5 [H]N(C(=O)C1=C(C)N([H])c2c(C(=O)N([H])c3ccccc3)cnn2[C@H]1c1ccncc1)c1ccc(Cl)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -21.5057 | -0.683237 | 17 | 4 | Pose |
| KB_chagas_51 [H]n1c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c([N+](=O)O)c1=O |
T04 native IFP available |
T04 selection_import_t04 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -25.2046 | -0.859906 | 14 | 3 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -21.2943 | -0.91343 | 16 | 2 | Pose |
| KB_chagas_53 [H]O[C@]1(C(=O)N([H])c2c(F)cnc3ccc(OC)nc23)CC[C@H](N([H])Cc2ccc3c(c2)OCCO3)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -20.2969 | -0.559592 | 12 | 7 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.696 | -1.03068 | 17 | 3 | Pose |
| KB_chagas_51 [H]n1c(/C=C\c2cccc(OCCOc3ccccc3)c2)nc(O)c([N+](=O)O)c1=O |
T07 native IFP available |
T07 selection_import_t07 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -34.255 | -1.11752 | 17 | 4 | Pose |
| KB_chagas_58 [H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -27.0542 | -1.13922 | 18 | 8 | Pose |
| KB_chagas_56 [H]N([H])C(=O)[C@]1(N([H])c2ccc(C(C)(C)C)cc2)CC[N@@+]([H])(Cc2ccccc2)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -20.366 | -0.956974 | 17 | 4 | Pose |
| KB_chagas_56 [H]N([H])C(=O)[C@]1(N([H])c2ccc(C(C)(C)C)cc2)CC[N@@+]([H])(Cc2ccccc2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -18.1995 | -0.956043 | 18 | 4 | Pose |
| KB_chagas_54 [H]N(CCC[N+]([H])([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.2382 | -0.938828 | 19 | 1 | Pose |
| KB_chagas_52 [H]O[C@H]1CN(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -23.9012 | -0.75464 | 20 | 2 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.0039 | -0.944851 | 20 | 4 | Pose |
| KB_chagas_50 [H]n1cc(CCOc2nccnc2-c2ccncc2)c2ccccc21 |
T07 native IFP available |
T07 selection_import_t07 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -28.2832 | -1.31567 | 16 | 4 | Pose |
| KB_chagas_5 [H]N(C(=O)C1=C(C)N([H])c2c(C(=O)N([H])c3ccccc3)cnn2[C@H]1c1ccncc1)c1ccc(Cl)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.5227 | -0.661898 | 12 | 5 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -30.0441 | -1.01735 | 17 | 3 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -31.3276 | -1.1891 | 13 | 4 | Pose |
| KB_chagas_54 [H]N(CCC[N+]([H])([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.3847 | -0.742947 | 14 | 1 | Pose |
| KB_chagas_52 [H]O[C@H]1C[N@+]([H])(C[C@@H](O[H])c2ccnc3ccc(OC)nc23)CC[C@@H]1N([H])C(=O)c1ccc(Br)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.4898 | -0.894312 | 17 | 5 | Pose |
| KB_chagas_54 [H]N(CCC[N+]([H])([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.537 | -1.02585 | 16 | 2 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -20.6475 | -0.825682 | 13 | 3 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -16.6469 | -0.839296 | 15 | 3 | Pose |
| KB_chagas_53 [H]O[C@]1(C(=O)N([H])c2c(F)cnc3ccc(OC)nc23)CC[C@H](N([H])Cc2ccc3c(c2)OCCO3)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -23.4517 | -0.704165 | 19 | 3 | Pose |
| KB_chagas_57 [H]N(C(=O)N([H])[C@@H](C)c1sc2ncnn2c1C)c1cccc(Cl)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.751 | 1.000 | 0.290 | native_similarity | final_rank_score | -30.8354 | -1.47647 | 8 | 9 | Pose |
| KB_chagas_5 [H]N(C(=O)c1cnn2c1N=C(C)/C(=C(/O)N([H])c1ccc(Cl)cc1)[C@@H]2c1cc[n+]([H])cc1)c1ccccc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -21.5964 | -0.682913 | 11 | 4 | Pose |
| KB_chagas_54 [H]N(CCCN([H])[C@@H]1CCOc2c(I)cc(Cl)cc21)c1cc(=O)c2ccccc2n1[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -21.2058 | -0.824231 | 12 | 4 | Pose |