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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC323 [H]N([H])S(=O)(=O)c1ccc(CC[N+]([H])([H])Cc2cccnc2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -28.3857 | -1.4654 | 18 | 11 | Pose |
| TC323 [H]N([H])S(=O)(=O)c1ccc(CC[N+]([H])([H])Cc2cccnc2)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -35.225 | -1.93509 | 19 | 12 | Pose |
| TC323 [H]N(CCc1ccc(S(=O)(=O)N([H])[H])cc1)Cc1cccnc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -23.9325 | -1.32618 | 17 | 5 | Pose |