Table 6 Summary of the top ten compounds from DeepAR screening with their SMILES notation, probability and corresponding docking scores
CHEMBL ID | SMILES | Probability | Docking score (Kcal/mol) |
|---|---|---|---|
CHEMBL3238279 | C[C@](O)(COc1ccccc1Cl)C(= O)N1CCc2c(C#N)cccc21 | 0.96041 | − 6.0 |
CHEMBL3233069 | COc1ccc(OC[C@](C)(O)C(= O)N2CCc3c(C#N)cccc32)c(Cl)c1 | 0.96038 | − 5.2 |
CHEMBL3238280 | C[C@](O)(COc1ccc(Br)cc1)C(= O)N1CCc2c(C#N)cccc21 | 0.96033 | − 6.5 |
CHEMBL3238276 | C[C@](O)(COc1ccccc1F)C(= O)N1CCc2c(C#N)cccc21 | 0.96032 | − 6.6 |
CHEMBL3233070 | C[C@](O)(COc1ccc(Cl)cc1F)C(= O)N1CCc2c(C#N)cccc21 | 0.96030 | − 6.8 |
CHEMBL3238274 | C[C@](O)(COc1ccc(F)cc1)C(= O)N1CCc2c(C#N)cccc21 | 0.96029 | − 6.4 |
CHEMBL3238278 | C[C@](O)(COc1cccc(Cl)c1)C(= O)N1CCc2c(C#N)cccc21 | 0.96023 | − 6.3 |
CHEMBL3238277 | C[C@](O)(COc1ccc(Cl)cc1)C(= O)N1CCc2c(C#N)cccc21 | 0.96022 | − 6.4 |
CHEMBL3238281 | C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(= O)N1CCc2c(C#N)cccc21 | 0.96022 | − 6.9 |
CHEMBL3233072 | C[C@](O)(COc1ccc(Br)cc1F)C(= O)N1CCc2c(C#N)cccc21 | 0.96022 | − 6.7 |