Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model.

Journal: Journal of molecular modeling
PMID: 38995407

Abstract

CONTEXT: Accurately predicting plasma protein binding rate (PPBR) and oral bioavailability (OBA) helps to better reveal the absorption and distribution of drugs in the human body and subsequent drug design. Although machine learning models have achieved good results in prediction accuracy, they often suffer from insufficient accuracy when dealing with data with irregular topological structures.

Authors

  • Zhihua Yang
    Department of Radiation Oncology, General Hospital of Ningxia Medical University, Yinchuan, 750004, China.
  • Ying Wang
    Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi 710062, China.
  • Getao Du
    School of Life Science and Technology, & Engineering Research Center of Molecular and Neuro Imaging, Ministry of Education, Xidian University, Xi'an, Shaanxi, 710126, China.
  • Yonghua Zhan
  • Wenhua Zhan
    Department of Radiation Oncology, General Hospital of Ningxia Medical University, Yinchuan, Ningxia, 750004, China.

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