title: QSPR studies for predicting polarity parameter of organic compounds in methanol using support vector machine and enhanced replacement method.
abstract: In the present work, enhanced replacement method (ERM) and support vector machine (SVM) were used for quantitative structure-property relationship (QSPR) studies of polarity parameter (p) of various organic compounds in methanol in reversed phase liquid chromatography based on molecular descriptors calculated from the optimized structures. Diverse kinds of molecular descriptors were calculated to encode the molecular structures of compounds, such as geometric, thermodynamic, electrostatic and quantum mechanical descriptors. The variable selection method of ERM was employed to select an optimum subset of descriptors. The five descriptors selected using ERM were used as inputs of SVM to predict the polarity parameter of organic compounds in methanol. The coefficient of determination, r2, between experimental and predicted polarity parameters for the prediction set by ERM and SVM were 0.952 and 0.982, respectively. Acceptable results specified that the ERM approach is a very effective method for variable selection and the predictive aptitude of the SVM model is superior to those obtained by ERM. The obtained results demonstrate that SVM can be used as a substitute influential modeling tool for QSPR studies.
authors.affiliation: a Young Researchers and Elite Club , Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University , Tehran , Iran.
authors.forename: H
authors.initials: H
authors.lastname: Golmohammadi
authors.affiliation: b Young Researchers and Elite Club, Central Tehran Branch , Islamic Azad University , Tehran , Iran.
authors.forename: Z
authors.initials: Z
authors.lastname: Dashtbozorgi
mesh_terms: D000465:Algorithms; D000432:Methanol; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D060388:Support Vector Machine
chemical_list: D009930:Organic Chemicals; D000432:Methanol
keywords: Polarity parameter; enhanced replacement method; quantitative structure–property relationship; reversed phase liquid chromatography; support vector machine