Source:http://linkedlifedata.com/resource/pubmed/id/17629592
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
4
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| pubmed:dateCreated |
2008-4-8
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| pubmed:abstractText |
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).
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:citationSubset |
IM
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| pubmed:chemical | |
| pubmed:status |
MEDLINE
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| pubmed:month |
Apr
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| pubmed:issn |
0223-5234
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:volume |
43
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
714-40
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| pubmed:meshHeading |
pubmed-meshheading:17629592-Models, Molecular,
pubmed-meshheading:17629592-Models, Statistical,
pubmed-meshheading:17629592-Molecular Structure,
pubmed-meshheading:17629592-Octanols,
pubmed-meshheading:17629592-Quantitative Structure-Activity Relationship,
pubmed-meshheading:17629592-Vitamins,
pubmed-meshheading:17629592-Water
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| pubmed:year |
2008
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| pubmed:articleTitle |
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
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| pubmed:affiliation |
Uzbek Academy of Sciences, Institute of Geology and Geophysics, Khodzhibaev street 49, 100041 Tashkent, Uzbekistan. aatoropov@yahoo.com
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| pubmed:publicationType |
Journal Article
|