2 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49596617 C/C(=N/N=C(\O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -32.0799 | -1.00155 | 18 | 2 | Pose |
| Z49596617 [H]N(/N=C(\C)c1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -21.859 | -0.636947 | 8 | 6 | Pose |
| Z49596617 C/C(=N/N=C(\O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.9605 | -0.752109 | 14 | 4 | Pose |