Prediction of photolysis half-lives of dihydroindolizines by genetic algorithm-multiple linear regression (GA-MLR)

被引：4

作者：

Beiknejad, Davoud ^{[1
]}

Chaichi, Mohammad Javad ^{[1
]}

Fatemi, Mohammad Hossein ^{[1
]}

机构：

[1] Univ Mazandaran, Fac Chem, Babol Sar, Iran

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2016年 / 29卷 / 06期

关键词：

dihydroindolizine; modeling; photolysis half-life; QSPR; FUZZY INFERENCE SYSTEM; PHOTOPHYSICAL PROPERTIES; PHOTOCHROMISM; QSAR; PHOTODEGRADATION; CYCLOREVERSION; COMBINATION; POLLUTANTS; MOLECULES; MATRIX;

D O I：

10.1002/poc.3540

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Quantitative structure-property relationship study was carried out for the prediction of photolysis half-lives of dihydroindolizines. Genetic algorithm variable selection was used in the multiple linear regression modeling. Four descriptors including topological (AAC), 2D-Autocorrelations (GATS7m), 3D-MoRSE (Mor19p), and GETAWAY (HATS3p) descriptors were selected by the algorithm, revealing that a hybrid of topologic, geometric, and electronic features of the molecule affects photolysis half-life of studied photochromic compounds. The results showed that the developed model provides statistically significant predictions of photolysis half-lives of dihydroindolizines. Copyright (C) 2016 John Wiley & Sons, Ltd.

引用

页码：312 / 320

页数：9

共 55 条

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