Review of the quantitative structure–activity relationship modelling methods on estimation of formation constants of macrocyclic compounds with different guest molecules

摘要: There is an increasing interest in the use of quantitative structure–activity relationship (QSAR) approaches as a progressive tool modelling and prediction many physicochemical properties host–guest interactions macrocyclic complexes. A review presented on QSAR compounds formation constants, which focus two most interesting macrocycles, e.g. crown ethers cyclodextrins (CDs), with different guest molecules. The starts short overview experimental methods stability constant measurement, followed by explanation methodologies. In next section, we discuss techniques that used to predict (binding) constants or free energy complexation some compounds, CDs ethers, molecules including anionic, cationic neutral