2 compounds in matrix
5 best compound-target hits listed
5 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 | T02 | T14 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|
|
Z1501485351
[H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@H]2C)ccc1Cl
|
0.908 | 0.827 | 3 | 0.79 | 0.79 | 0.91 | ||
|
Z1501485351
[H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@@H]2C)ccc1Cl
|
0.809 | 0.802 | 2 | 0.81 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1501485351 [H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@H]2C)ccc1Cl |
T22 native IFP available |
T22 selection_import_t22 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -33.8453 | -1.43117 | 21 | 11 | Pose |
| Z1501485351 [H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@@H]2C)ccc1Cl |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.9288 | -1.09453 | 17 | 4 | Pose |
| Z1501485351 [H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@@H]2C)ccc1Cl |
T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -22.4966 | -0.968445 | 16 | 8 | Pose |
| Z1501485351 [H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@H]2C)ccc1Cl |
T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -25.7708 | -0.917797 | 17 | 5 | Pose |
| Z1501485351 [H]N([H])S(=O)(=O)c1cc(/C(O)=N/N2c3ccccc3C[C@H]2C)ccc1Cl |
T01 native IFP available |
T01 selection_import_t01 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -29.4097 | -1.12107 | 16 | 4 | Pose |