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TAN Jianjun, ZHOU Ziyun, HAN Xiaoding, HAN Dan, WANG Cunxin, LI Chunhua, ZHANG Xiaoyi. Relationship Between Structure and Dissociation Rates of Antiviral Compounds[J]. Journal of Beijing University of Technology, 2017, 43(12): 1857-1864. DOI: 10.11936/bjutxb2017040050
Citation: TAN Jianjun, ZHOU Ziyun, HAN Xiaoding, HAN Dan, WANG Cunxin, LI Chunhua, ZHANG Xiaoyi. Relationship Between Structure and Dissociation Rates of Antiviral Compounds[J]. Journal of Beijing University of Technology, 2017, 43(12): 1857-1864. DOI: 10.11936/bjutxb2017040050
shu

Relationship Between Structure and Dissociation Rates of Antiviral Compounds

  • College of Life Science and Bio-engineering, Beijing University of Technology, Beijing 100124, China

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  • Received Date: April 26, 2017
  • Available Online: August 03, 2022
  • Published Date: December 09, 2017
    Graphical Abstract
    • Abstract

  • To solve the problem of how to screen out more effective antiviral compounds, the relationship between dissociation rate (koff) and antiviral drug structure was studied in this research. The theoretical basis is that koff is often used to evaluate the activity of the drug in the open system of the human body. The molecular descriptor of each antiviral compound was calculated by using molecular descriptor software, and the descriptors were screened by multiple stepwise regression analysis, partial least squares method and genetic algorithm. Then, the support vector machine (SVM) and BP neural network were used to establish the prediction model of antiviral compound structure and dissociation rate koff value, and the model was verified. Results show that this experiment screens out the descriptors with good predictive power, and the two predictive models are proved to be reasonable and have guiding significance for the future development of antiviral drugs.

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