2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19455379 [H]N([H])/C(C)=C(\C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -17.0567 | -0.862014 | 18 | 3 | Pose |
| Z19455379 [H]N([H])/C(C)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -29.2244 | -1.22392 | 15 | 5 | Pose |