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- W2090828260 abstract "Summary Chemoinformatics approaches open new opportunities for computer-aided design of new efficient metal binders. Here, we demonstrate performances of ISIDA and COMET software tools to predict stability constants (log K ) of the metal ion/organic ligand complexes in solution and to design in silico new molecules possessing desirable properties. The predictive models for log K of lanthanides complexation in water have been developed. Some new uranyl binders based on monoamides and on phosphoryl-containing podands were suggested theoretically, then synthesized and tested experimentally. Reasonable agreement between experimental uranyl distribution coefficients and theoretically predicted values has been observed." @default.
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- W2090828260 date "2008-08-01" @default.
- W2090828260 modified "2023-10-16" @default.
- W2090828260 title "Computer-aided design of new metal binders" @default.
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- W2090828260 doi "https://doi.org/10.1524/ract.2008.1518" @default.
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