11 compounds in matrix
27 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 | T06 | T07 | T08 | T09 | T11 | T13 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
|
0.892 | 0.844 | 4 | 0.85 | 0.89 | 0.84 | 0.79 | ||||||||||||
|
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H]
|
0.885 | 0.885 | 2 | 0.89 | 0.88 | ||||||||||||||
|
KB_chagas_174
[H]n1c(C)c(Cc2c(C)n([H])c3ccccc3c2=O)c(=O)c2ccccc21
|
0.869 | 0.869 | 1 | 0.87 | |||||||||||||||
|
KB_chagas_173
[H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
|
0.865 | 0.832 | 2 | 0.80 | 0.87 | ||||||||||||||
|
KB_chagas_179
[H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H]
|
0.864 | 0.809 | 7 | 0.85 | 0.86 | 0.79 | 0.79 | 0.78 | 0.80 | 0.79 | |||||||||
|
KB_chagas_17
[H]N(C[C@@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
|
0.863 | 0.804 | 4 | 0.81 | 0.80 | 0.86 | 0.74 | ||||||||||||
|
KB_chagas_170
[H]N1C(=O)CS[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(C)nn([H])c21
|
0.840 | 0.840 | 2 | 0.84 | 0.84 | ||||||||||||||
|
KB_chagas_171
[H][N+]1(Cc2cnn(C)c2)CCN(c2ccc3c(c2)CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC3)CC1
|
0.831 | 0.831 | 1 | 0.83 | |||||||||||||||
|
KB_chagas_17
[H]N(C[C@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1
|
0.804 | 0.804 | 1 | 0.80 | |||||||||||||||
|
KB_chagas_176
[H]N(CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(OC)cc1)C(=O)C1CCC1
|
0.801 | 0.801 | 1 | 0.80 | |||||||||||||||
|
KB_chagas_170
[H]N1C(=O)CS[C@H](c2ccc(OCc3ccccc3F)cc2)c2c1nn([H])c2C
|
0.773 | 0.758 | 2 | 0.74 | 0.77 |
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_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -20.2864 | -0.857372 | 18 | 2 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -23.5077 | -1.09583 | 18 | 6 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)nc2c1ccn2[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -26.8248 | -1.28154 | 20 | 6 | Pose |
| KB_chagas_174 [H]n1c(C)c(Cc2c(C)n([H])c3ccccc3c2=O)c(=O)c2ccccc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.8666 | -1.04547 | 17 | 1 | Pose |
| KB_chagas_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -22.9779 | -0.907863 | 20 | 7 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.7542 | -1.25978 | 17 | 4 | Pose |
| KB_chagas_17 [H]N(C[C@@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -19.6385 | -0.773685 | 14 | 5 | Pose |
| KB_chagas_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -27.5862 | -0.847276 | 17 | 2 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -20.3378 | -1.08924 | 19 | 5 | Pose |
| KB_chagas_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -29.1003 | -1.01691 | 18 | 2 | Pose |
| KB_chagas_170 [H]N1C(=O)CS[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(C)nn([H])c21 |
T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -31.8707 | -1.17427 | 17 | 8 | Pose |
| KB_chagas_170 [H]N1C(=O)CS[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(C)nn([H])c21 |
T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -25.8254 | -0.973654 | 16 | 7 | Pose |
| KB_chagas_171 [H][N+]1(Cc2cnn(C)c2)CCN(c2ccc3c(c2)CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC3)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -27.6465 | -0.78277 | 19 | 3 | Pose |
| KB_chagas_17 [H]N(C[C@@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -22.7233 | -0.892616 | 17 | 3 | Pose |
| KB_chagas_17 [H]N(C[C@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.1069 | -0.879711 | 16 | 5 | Pose |
| KB_chagas_176 [H]N(CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(OC)cc1)C(=O)C1CCC1 |
T22 native IFP available |
T22 selection_import_t22 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.1796 | -1.00255 | 18 | 6 | Pose |
| KB_chagas_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.6256 | -0.854565 | 18 | 2 | Pose |
| KB_chagas_17 [H]N(C[C@@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -23.3001 | -0.910201 | 16 | 3 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.1552 | -0.823257 | 13 | 7 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -10.1582 | -0.8234 | 11 | 6 | Pose |
| KB_chagas_173 [H][N+]([H])(Cc1ccc(C)c(F)c1)[C@H]1CC[N@+]([H])(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.477 | -0.684838 | 14 | 2 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -16.5494 | -0.936955 | 15 | 3 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.6636 | -0.922979 | 16 | 5 | Pose |
| KB_chagas_179 [H]N([H])C(=O)c1ccccc1N([H])c1nc(N([H])C2CCCCC2)[n+]([H])c2c1ccn2[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -24.2761 | -0.983186 | 14 | 8 | Pose |
| KB_chagas_170 [H]N1C(=O)CS[C@H](c2ccc(OCc3ccccc3F)cc2)c2c1nn([H])c2C |
T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -20.8316 | -0.830586 | 17 | 8 | Pose |
| KB_chagas_17 [H]N(C[C@@H](c1cccnc1)[N@+]1([H])CCc2ccccc2C1)C(=O)C(=O)N([H])c1cccc(Cl)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -30.0227 | -1.01458 | 23 | 6 | Pose |
| KB_chagas_170 [H]N1C(=O)CS[C@H](c2ccc(OCc3ccccc3F)cc2)c2c1nn([H])c2C |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -20.5141 | -0.850531 | 15 | 9 | Pose |