2 compounds in matrix
10 best compound-target hits listed
10 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46080225 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -30.4288 | -0.790205 | 14 | 4 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -29.5028 | -0.937089 | 15 | 6 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -24.7593 | -0.899766 | 18 | 2 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -22.3255 | -0.884077 | 17 | 2 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -30.3468 | -0.973213 | 15 | 3 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -30.1406 | -0.946016 | 18 | 1 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -30.4895 | -0.924006 | 18 | 3 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -20.8691 | -0.791399 | 14 | 2 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -22.9818 | -0.752027 | 13 | 4 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.3571 | -0.929433 | 17 | 2 | Pose |