1 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.
| Compound | Best | Mean | Targets | T07 | T08 | T11 | T20 |
|---|---|---|---|---|---|---|---|
|
Z27772250
Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccccc3)cs2)n(C)c1=O
|
0.848 | 0.814 | 4 | 0.82 | 0.85 | 0.82 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27772250 Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccccc3)cs2)n(C)c1=O |
T08 native IFP available |
T08 selection_import_t08 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -36.0549 | -1.15353 | 14 | 4 | Pose |
| Z27772250 Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccccc3)cs2)n(C)c1=O |
T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -21.6627 | -0.857124 | 13 | 4 | Pose |
| Z27772250 Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccccc3)cs2)n(C)c1=O |
T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -39.5243 | -1.28361 | 14 | 2 | Pose |
| Z27772250 Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccccc3)cs2)n(C)c1=O |
T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -17.9996 | -0.708166 | 10 | 5 | Pose |