An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors

Shiri, M ; Sharif University of Technology | 2021

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  1. Type of Document: Article
  2. DOI: 10.1080/01496395.2020.1744654
  3. Publisher: Bellwether Publishing, Ltd , 2021
  4. Abstract:
  5. 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
  6. Keywords:
  7. Genetic algorithms ; Hydrophilicity ; Hydrophobicity ; Separation ; Solvents ; Support vector machines ; Classification models ; Classifier algorithms ; Exploratory studies ; Hydrophobic groups ; Molecular descriptors ; Product separation ; Selection techniques ; Switchable ; Three dimensional computer graphics
  8. Source: Separation Science and Technology (Philadelphia) ; Volume 56, Issue 5 , 2021 , Pages 961-969 ; 01496395 (ISSN)
  9. URL: https://www.tandfonline.com/doi/abs/10.1080/01496395.2020.1744654