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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC484 [H]Oc1cc(CCn2cc(COC[C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -20.3619 | -0.615195 | 22 | 4 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -24.9224 | -0.681655 | 15 | 7 | Pose |