1 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|
|
Z2757555337
[H]N(C(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc2ncccc12
|
0.875 | 0.799 | 4 | 0.80 | 0.87 | 0.79 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2757555337 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc2ncccc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -22.7193 | -0.964063 | 14 | 6 | Pose |
| Z2757555337 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc2ncccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -21.2116 | -0.870835 | 16 | 2 | Pose |
| Z2757555337 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc2ncccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -18.3746 | -0.729519 | 12 | 4 | Pose |
| Z2757555337 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc2ncccc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -29.3647 | -1.04803 | 18 | 4 | Pose |