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Mohammad Javad Chaichi

Academic rank: Professor
ORCID:
Education: PhD.
ScopusId:
Faculty: Faculty of Chemistry
Address:
Phone: 9113120679

Research

Title
Prediction of photolysis half-lives of dihydroindolizines by genetic algorithmmultiple linear regression (GA-MLR)
Type
JournalPaper
Keywords
dihydroindolizine; modeling; photolysis half-life; QSPR
Year
2016
Journal JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
DOI
Researchers Davoud Beiknejad ، Mohammad Javad Chaichi ، Mohammad Hossein Fatemi

Abstract

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.