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An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors
, Article Separation Science and Technology (Philadelphia) ; 2020 ; Shiri, F ; Sharif University of Technology
Taylor and Francis Inc
2020
Abstract
A set of solvents were classified into the switchable-hydrophilicity solvents (SHSs) and non-switchable-hydrophilicity solvents based on forming or not forming a biphasic mixture with water. SHSs have been developed to make the reaction and product separation processes easier. Herein, three classifier algorithms and various feature selection techniques relay on 3D-molecular descriptors to characterize chemicals and forecast their classes were employed. Cfs-SVM method was employed to perform a classification study. The importance of this study helps to understand more about the presence of hydrophobic groups, their position, and their shape in the molecule. © 2020, © 2020 Taylor & Francis...
An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors
, Article Separation Science and Technology (Philadelphia) ; Volume 56, Issue 5 , 2021 , Pages 961-969 ; 01496395 (ISSN) ; Shiri, F ; Sharif University of Technology
Bellwether Publishing, Ltd
2021
Abstract
A set of solvents were classified into the switchable-hydrophilicity solvents (SHSs) and non-switchable-hydrophilicity solvents based on forming or not forming a biphasic mixture with water. SHSs have been developed to make the reaction and product separation processes easier. Herein, three classifier algorithms and various feature selection techniques relay on 3D-molecular descriptors to characterize chemicals and forecast their classes were employed. Cfs-SVM method was employed to perform a classification study. The importance of this study helps to understand more about the presence of hydrophobic groups, their position, and their shape in the molecule. © 2020 Taylor & Francis Group, LLC