5 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T06 | T07 | T08 | T09 | T14 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
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_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_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_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_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_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_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_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_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 |