Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools.

Journal: Advanced drug delivery reviews
Published Date: May 30, 2015

Abstract

In-silico methods have been explored as potential tools for assessing ADME and ADME regulatory properties particularly in early drug discovery stages. Machine learning methods, with their ability in classifying diverse structures and complex mechanisms, are well suited for predicting ADME and ADME regulatory properties. Recent efforts have been directed at the broadening of application scopes and the improvement of predictive performance with particular focuses on the coverage of ADME properties, and exploration of more diversified training data, appropriate molecular features, and consensus modeling. Moreover, several online machine learning ADME prediction servers have emerged. Here we review these progresses and discuss the performances, application prospects and challenges of exploring machine learning methods as useful tools in predicting ADME and ADME regulatory properties.

Authors

  • L Tao
    State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China; Bioinformatics and Drug Design Group, Department of Pharmacy, Center for Computational Science and Engineering, National University of Singapore, Singapore 117543, Singapore.
  • P Zhang
    Department of Urology, Yantai Yuhuangding Hospital, Yantai, Shandong, China.
  • C Qin
    Bioinformatics and Drug Design Group, Department of Pharmacy, Center for Computational Science and Engineering, National University of Singapore, Singapore 117543, Singapore.
  • S Y Chen
    Bioinformatics and Drug Design Group, Department of Pharmacy, Center for Computational Science and Engineering, National University of Singapore, Singapore 117543, Singapore.
  • C Zhang
    Bioinformatics and Drug Design Group, Department of Pharmacy, Center for Computational Science and Engineering, National University of Singapore, Singapore 117543, Singapore.
  • Z Chen
    Department of Medical Microbiology, Capital Medical University, Beijing, China.
  • F Zhu
  • S Y Yang
    State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
  • Y Q Wei
    State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
  • Y Z Chen
    Bioinformatics and Drug Design Group, Department of Pharmacy, Center for Computational Science and Engineering, National University of Singapore, Singapore 117543, Singapore. Electronic address: phacyz@nus.edu.sg.

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