2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56890899 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O)c1ccccc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -17.7126 | -0.768562 | 15 | 3 | Pose |
| Z56890899 [H]N(C1=C/C(=N\S(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O)c1ccccc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -22.5896 | -0.854341 | 13 | 6 | Pose |
| Z56890899 [H]N(C1=C/C(=N/S(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O)c1ccccc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -22.3096 | -0.916695 | 17 | 8 | Pose |
| Z56890899 [H]N(C1=C/C(=N/S(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O)c1ccccc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -22.927 | -0.764182 | 17 | 2 | Pose |