1 compounds in matrix
3 best compound-target hits listed
3 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 | T02 | T06 | T07 |
|---|---|---|---|---|---|---|
|
Z275024592
O/C(CSc1nnc2scc(-c3ccccc3)n12)=N\c1nsc(-c2ccccc2)n1
|
0.832 | 0.823 | 3 | 0.83 | 0.81 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275024592 O/C(CSc1nnc2scc(-c3ccccc3)n12)=N\c1nsc(-c2ccccc2)n1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -24.9996 | -0.827878 | 17 | 1 | Pose |
| Z275024592 O/C(CSc1nnc2scc(-c3ccccc3)n12)=N\c1nsc(-c2ccccc2)n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -28.5549 | -1.00863 | 14 | 5 | Pose |
| Z275024592 O/C(CSc1nnc2scc(-c3ccccc3)n12)=N\c1nsc(-c2ccccc2)n1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -19.282 | -0.929069 | 18 | 0 | Pose |