QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method.

ABSTRACT: AIMS AND OBJECTIVES:QSPR models establish relationships between different types of structural information to their observed properties. In the present study the relationship between the molecular descriptors and quantum properties of cycloalkanes is represented. MATERIALS AND METHODS:Genetic Algorithm (GA) and Multiple Linear Regressions (MLR) were successfully developed to predict quantum properties of cycloalkanes. A large number of molecular descriptors were calculated with Dragon software and a subset of calculated descriptors was selected with a genetic algorithm as a feature selection technique. The quantum properties consist of the heat capacity (Cv)/ Jmol-1K-1 entropy(S)/ Jmol-1K-1 and thermal energy(Eth)/ kJmol-1 were obtained from quantum-chemistry technique at the Hartree-Fock (

SUBMITTER: Joudaki D 

PROVIDER: S-EPMC6967181 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature