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Eur J Med Chem. 2008 Apr;43(4):714-40. Epub 2007 Jun 3.

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

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1
Uzbek Academy of Sciences, Institute of Geology and Geophysics, Khodzhibaev street 49, 100041 Tashkent, Uzbekistan. aatoropov@yahoo.com

Abstract

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

PMID:
17629592
DOI:
10.1016/j.ejmech.2007.05.007
[Indexed for MEDLINE]
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