1403/01/09
محمد حسین فاطمی

محمد حسین فاطمی

مرتبه علمی: استاد
ارکید:
تحصیلات: دکترای تخصصی
اسکاپوس:
دانشکده: دانشکده شیمی
نشانی:
تلفن: 01135342931

مشخصات پژوهش

عنوان
Prediction of photolysis half-lives of dihydroindolizines by genetic algorithmmultiple linear regression (GA-MLR)
نوع پژوهش
JournalPaper
کلیدواژه‌ها
dihydroindolizine; modeling; photolysis half-life; QSPR
سال
2016
مجله JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
شناسه DOI
پژوهشگران Davoud Beiknejad ، Mohammad Javad Chaichi ، Mohammad Hossein Fatemi

چکیده

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.