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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49630783 [H]Oc1ccccc1C(=O)N([H])/N=C\c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.808 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.0986 | -0.582486 | 11 | 6 | Pose |
| Z49630783 [H]N(/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12)/C(O)=C1/C=CC=CC1=O |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -20.885 | -0.744366 | 10 | 1 | Pose |