1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T05 | T07 | T08 | T09 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z57388199
[H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1
|
0.926 | 0.827 | 8 | 0.84 | 0.82 | 0.87 | 0.84 | 0.93 | 0.79 | 0.76 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.926 | 1.000 | 0.788 | native_similarity | final_rank_score | -31.1583 | -0.976286 | 18 | 10 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -27.3014 | -0.885772 | 18 | 5 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.8898 | -0.929769 | 16 | 1 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.1209 | -0.813433 | 19 | 1 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -25.1232 | -0.85665 | 19 | 3 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -21.8212 | -0.869106 | 17 | 6 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -18.9765 | -0.601271 | 12 | 5 | Pose |
| Z57388199 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1C)C(=O)c1cc(-c2cccc3ccccc23)n([H])n1 |
T14 native IFP available |
T14 selection_import_t14 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -18.7342 | -0.677901 | 9 | 7 | Pose |