1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T08 | T10 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z108563960
[H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1
|
0.869 | 0.820 | 7 | 0.83 | 0.87 | 0.81 | 0.85 | 0.85 | 0.73 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.4432 | -0.972905 | 17 | 2 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -33.2631 | -1.19369 | 15 | 4 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -22.9429 | -0.920746 | 11 | 10 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -23.4038 | -0.979431 | 18 | 2 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -22.2228 | -0.873952 | 15 | 2 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -35.089 | -1.28181 | 20 | 6 | Pose |
| Z108563960 [H]N(c1ccccc1-c1nc2ccccc2n([H])c1=O)S(=O)(=O)c1ccccc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -21.5065 | -0.847236 | 12 | 6 | Pose |