Molecular docking of alpha-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy function

作者：Cai WS^*; Xia BY; Shao XG; Guo QX; Maigret B; Pan ZX

来源：Chemical Physics Letters, 2001, 342(3-4): 387-396.

DOI：10.1016/S0009-2614(01)00594-2

A molecular docking method that predicts the lowest energy geometries of inclusion complexes between host and guests was developed and tested, in combination with a new simple empirical function that estimates the free energy of binding. The total interaction energies of the host-guest inclusion complexes were optimized using a genetic algorithm (GA). The docking method was applied to 43 complexes of cl-cyclodextrin (alpha -CD) and mono- or 1,4-disubstituted benzenes with known binding constants. The new simple empirical free energy function was calibrated by the 43 docked complex structures and gave a good relationship between the predicted binding constants and the observed values.

• 出版日期2001-7-13
• 单位中国科学技术大学