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Structure-property modelling of complex formation of strontium with organic ligands in water

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Abstract

The method of substructural molecular fragments based on representation of the molecular graph by ensembles of fragments and involving calculations of those contributions to the given property is applied to the modelling of stability constants of the complexes of strontium(II) with organic ligands in water. Reliability of predictions of developed structure-property models was examined using three different test sets of structurally diverse ligands. The obtained models have been used for generation and screening of combinatorial library of virtual ligands. Some hypothetical efficient Sr(II) binders were suggested.

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Authors and Affiliations

  1. Institute of Physical Chemistry, Russian Academy of Sciences, Moscow

    V. P. Solov’ev, N. V. Kireeva & A. Yu. Tsivadze

  2. Laboratoire d’Infochimie, UMR 7551 CNRS, Universite Louis Pasteur, 4, rue B., 67000, Pascal, Strasbourg

    A. A. Varnek

Authors
  1. V. P. Solov’ev
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  2. N. V. Kireeva
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  3. A. Yu. Tsivadze
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  4. A. A. Varnek
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Original Russian Text Copyright © 2006 by V. P. Solov’ev, N. V. Kireeva, A. Yu. Tsivadze, and A. A. Varnek

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No.2, pp. 303–317, March–April, 2006.

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Solov’ev, V.P., Kireeva, N.V., Tsivadze, A.Y. et al. Structure-property modelling of complex formation of strontium with organic ligands in water. J Struct Chem 47, 298–311 (2006). https://doi.org/10.1007/s10947-006-0300-1

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  • DOI: https://doi.org/10.1007/s10947-006-0300-1

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