11 compounds in matrix
31 best compound-target hits listed
18 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 | T06 | T07 | T08 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_294
[H]N1CCN(c2ccc(-c3cc(Cn4ccnc4[N+](=O)O)on3)cc2)CC1
|
0.960 | 0.960 | 1 | 0.96 | |||||||||||||||||
|
OHD_Leishmania_29
[H]N([H])c1nc(C)ncc1CN(C=O)/C(C)=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1
|
0.933 | 0.899 | 2 | 0.87 | 0.93 | ||||||||||||||||
|
OHD_Leishmania_291
[H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1
|
0.925 | 0.836 | 6 | 0.87 | 0.81 | 0.80 | 0.83 | 0.79 | 0.92 | ||||||||||||
|
OHD_Leishmania_29
[H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N([H])[H]
|
0.903 | 0.851 | 4 | 0.90 | 0.82 | 0.90 | 0.79 | ||||||||||||||
|
OHD_Leishmania_291
[H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1
|
0.861 | 0.810 | 6 | 0.82 | 0.81 | 0.86 | 0.81 | 0.75 | 0.81 | ||||||||||||
|
OHD_Leishmania_292
[H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)CN1CCCC1
|
0.857 | 0.857 | 1 | 0.86 | |||||||||||||||||
|
OHD_Leishmania_292
[H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1
|
0.857 | 0.809 | 6 | 0.80 | 0.81 | 0.81 | 0.82 | 0.75 | 0.86 | ||||||||||||
|
OHD_Leishmania_29
[H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(\C)N(C=O)Cc1c[n+]([H])c(C)nc1N([H])[H]
|
0.855 | 0.855 | 1 | 0.85 | |||||||||||||||||
|
OHD_Leishmania_291
[H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
|
0.830 | 0.828 | 2 | 0.83 | 0.83 | ||||||||||||||||
|
OHD_Leishmania_29
[H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1c[n+]([H])c(C)nc1N([H])[H]
|
0.799 | 0.799 | 1 | 0.80 | |||||||||||||||||
|
OHD_Leishmania_292
[H]O[C@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1
|
0.797 | 0.797 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_294 [H]N1CCN(c2ccc(-c3cc(Cn4ccnc4[N+](=O)O)on3)cc2)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -27.7158 | -1.10478 | 17 | 14 | Pose |
| OHD_Leishmania_29 [H]N([H])c1nc(C)ncc1CN(C=O)/C(C)=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.933 | 1.000 | 0.810 | native_similarity | final_rank_score | -33.06 | -1.17128 | 23 | 12 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -23.9393 | -0.646675 | 18 | 6 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N([H])[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -20.9831 | -0.916431 | 16 | 11 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N([H])[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -24.3822 | -0.827437 | 20 | 6 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -26.5185 | -0.686468 | 19 | 3 | Pose |
| OHD_Leishmania_29 [H]N([H])c1nc(C)ncc1CN(C=O)/C(C)=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -29.1483 | -0.950163 | 25 | 13 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -22.7951 | -0.670586 | 17 | 6 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)CN1CCCC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -26.2169 | -0.844171 | 18 | 1 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -19.1872 | -0.618302 | 11 | 4 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(\C)N(C=O)Cc1c[n+]([H])c(C)nc1N([H])[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -28.2308 | -0.883186 | 16 | 7 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -23.4124 | -0.669496 | 17 | 2 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -21.9181 | -0.603254 | 20 | 1 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -23.1203 | -0.632471 | 22 | 1 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -18.528 | -0.692956 | 14 | 3 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N([H])[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -25.993 | -0.884133 | 17 | 8 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T07 native IFP available |
T07 selection_import_t07 |
0.816 | 1.000 | 0.476 | native_similarity | final_rank_score | -29.6147 | -0.785627 | 17 | 2 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -29.0923 | -0.760166 | 18 | 2 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -18.4083 | -0.725206 | 16 | 1 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -20.5442 | -0.480348 | 13 | 1 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -19.8543 | -0.530249 | 17 | 2 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -29.2925 | -0.999172 | 21 | 3 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -24.439 | -0.635792 | 17 | 4 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -27.5364 | -0.58667 | 18 | 3 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.118 | -0.81686 | 17 | 1 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1c[n+]([H])c(C)nc1N([H])[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -22.5922 | -0.764052 | 15 | 4 | Pose |
| OHD_Leishmania_292 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -19.9192 | -0.740252 | 14 | 5 | Pose |
| OHD_Leishmania_291 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -21.5427 | -0.521697 | 17 | 3 | Pose |
| OHD_Leishmania_29 [H]O[P@](=O)(O)OCC/C(SC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N([H])[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.6148 | -0.805429 | 16 | 3 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -20.6162 | -0.73263 | 22 | 4 | Pose |
| OHD_Leishmania_291 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCN(c2cccc(Cl)c2Cl)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -17.9095 | -0.517338 | 18 | 5 | Pose |