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 | T02 | T07 | T10 | T19 |
|---|---|---|---|---|---|---|---|
|
Z31261051
Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3
|
0.873 | 0.809 | 4 | 0.80 | 0.86 | 0.87 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31261051 Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3 |
T10 native IFP available |
T10 selection_import_t10 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -21.0969 | -1.03361 | 14 | 10 | Pose |
| Z31261051 Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3 |
T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -31.3979 | -1.26754 | 14 | 2 | Pose |
| Z31261051 Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3 |
T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.3855 | -1.05964 | 17 | 2 | Pose |
| Z31261051 Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3 |
T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -30.9498 | -1.31322 | 21 | 7 | Pose |