Structure-Property Modeling of Metal Binders Using Molecular Fragmentsстатья
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Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация:The method of Substructural Molecular Fragments (SMF) based on splitting of a molecu?
lar graph into a limited number of topological fragments and calculation of their contributions
to a given property was applied to the structure—property modeling of (i) stability constants of
the complexes formed by the K+cation with phosphoryl?containing podands in a mixed
THF—CHCl3 solvent, (ii) distribution coefficients for Hg and Pt extraction by podands from
water into 1,2-dichloroethane, and (iii) stability constants of complexes of crown ethers with
alkali metal cations in methanol. A procedure for the reduction of the number of fragment
descriptors in structure—property relationship (QSPR) models based on the Student t?test was
proposed. The use of selected variables improves the robustness of the structure—property
models.