3 compounds in matrix
6 best compound-target hits listed
6 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 | T12 | T14 | T15 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z46089428
[H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(\C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1
|
0.873 | 0.850 | 3 | 0.86 | 0.87 | 0.82 | |||
|
Z46089428
[H]N(C(=O)/C(C#N)=C/c1cccc(/C=C(/C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1
|
0.855 | 0.843 | 2 | 0.86 | 0.83 | ||||
|
Z46089428
[H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(/C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1
|
0.824 | 0.824 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46089428 [H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(\C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -25.2964 | -0.896526 | 20 | 8 | Pose |
| Z46089428 [H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(\C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -22.7147 | -0.758263 | 18 | 3 | Pose |
| Z46089428 [H]N(C(=O)/C(C#N)=C/c1cccc(/C=C(/C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -24.6873 | -0.743234 | 20 | 2 | Pose |
| Z46089428 [H]N(C(=O)/C(C#N)=C/c1cccc(/C=C(/C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -20.7008 | -0.706954 | 21 | 4 | Pose |
| Z46089428 [H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(/C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -19.6329 | -0.526291 | 11 | 5 | Pose |
| Z46089428 [H]N(C(=O)/C(C#N)=C\c1cccc(/C=C(\C#N)C(=O)N([H])[C@@H](C)c2ccccc2)c1)[C@H](C)c1ccccc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.5307 | -0.685578 | 17 | 4 | Pose |