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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -25.9836 | -0.728849 | 20 | 5 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -25.7807 | -0.72996 | 15 | 5 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -24.0081 | -0.658079 | 16 | 8 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -17.2995 | -0.482426 | 9 | 2 | Pose |