Molecular docking of α-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy function
作者： Wensheng Cai , Baoyun Xia , Xueguang Shao , Qingxiang Guo , B. Maigret
DOI: 10.1016/S0009-2614(01)00594-2
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摘要: Abstract A molecular docking method that predicts the lowest energy geometries of inclusion complexes between host and guests was developed tested, in combination with a new simple empirical function estimates free binding. The total interaction energies host–guest were optimized using genetic algorithm (GA). applied to 43 α-cyclodextrin (α-CD) mono- or 1,4-disubstituted benzenes known binding constants. calibrated by docked complex structures gave good relationship predicted constants observed values.
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