TABLE 1.
Binding energies, derived from MM/GBSA calculation, of the top two compounds selected in virtual screening for GPR160 and CRHR2 respectively.
ZINC ID | Drug name | Weight a | Binding energy b |
---|---|---|---|
ZINC000001550499 | Cinacalcet | 357.41 | −23.68 ± 2.69 |
ZINC000001612996 | Irinotecan | 586.69 | −20.43 ± 3.24 |
ZINC000164528615 | Glecaprevir | 838.88 | −47.39 ± 4.74 |
ZINC000164760756 | Simeprevir | Olysio | 749.96 | −44.87 ± 3.25 |
g/mol.
Kcal/mol.