SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

被引：24

作者：

Nesmerak, Karel ^{[1
]}

Toropov, Andrey A. ^{[2
]}

Toropova, Alla P. ^{[2
]}

Kohoutova, Petra ^{[1
]}

Waisser, Karel ^{[3
]}

机构：

[1] Charles Univ Prague, Fac Sci, Dept Analyt Chem, Prague 12843 2, Czech Republic

[2] IRCCS, Ist Ric Farmacol Mario Negri, I-20156 Milan, Italy

[3] Charles Univ Prague, Fac Pharm, Dept Inorgan & Organ Chem, Hradec Kralove 50005, Czech Republic

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2013年 / 67卷

关键词：

QSPR; SMILES; CORAL software; Half-wave potential; N-benzylsalicylthioamide; OPTIMAL DESCRIPTORS; QSPR; QSAR; MODELS; CORAL; HYDROCARBONS; BENZOXAZINES; TOXICITY; GRAPH; TOOL;

D O I：

10.1016/j.ejmech.2013.05.031

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed. (C) 2013 Elsevier Masson SAS. All rights reserved.

引用

页码：111 / 114

页数：4

共 34 条

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[2] Quantitative structure-property relationship prediction of the half-wave potential for substituted nitrobenzenes in five nonaqueous solvents
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[5] SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
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[9] Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis
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[10] Quantitative structure-property relationships for physiologically based pharmacokinetic modeling of volatile organic chemicals in rats
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