2 compounds in matrix
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK14 [H]N(c1ccc(N2CCN(Cc3c4c(c(C)c(C)c3OC)OC(C)(C)CC4)CC2)cc1)S(C)(=O)=O |
T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -25.848 | -0.771667 | 17 | 11 | Pose |
| MK144 [H]OCc1cc(-c2ccc(O[H])cc2)no1 |
T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -19.0658 | -1.73744 | 15 | 11 | Pose |
| MK14 [H]N(c1ccc(N2CCN(Cc3c4c(c(C)c(C)c3OC)OC(C)(C)CC4)CC2)cc1)S(C)(=O)=O |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -22.8232 | -0.668499 | 19 | 8 | Pose |