1 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.
| Compound | Best | Mean | Targets | T04 | T11 |
|---|---|---|---|---|---|
|
Z49725613
O\C(=N/N=C/C(Cl)=C/c1ccccc1)c1ccc2c(c1)OCO2
|
0.845 | 0.824 | 2 | 0.80 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49725613 O\C(=N/N=C/C(Cl)=C/c1ccccc1)c1ccc2c(c1)OCO2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -15.6021 | -0.851543 | 11 | 6 | Pose |
| Z49725613 O\C(=N/N=C/C(Cl)=C/c1ccccc1)c1ccc2c(c1)OCO2 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -18.2791 | -0.635242 | 11 | 2 | Pose |