PySmash: Python package and individual executable program for representative substructure generation and application.

Journal: Briefings in bioinformatics
Published Date: Sep 2, 2021

Abstract

BACKGROUND: Substructure screening is widely applied to evaluate the molecular potency and ADMET properties of compounds in drug discovery pipelines, and it can also be used to interpret QSAR models for the design of new compounds with desirable physicochemical and biological properties. With the continuous accumulation of more experimental data, data-driven computational systems which can derive representative substructures from large chemical libraries attract more attention. Therefore, the development of an integrated and convenient tool to generate and implement representative substructures is urgently needed.

Authors

  • Zi-Yi Yang
  • Zhi-Jiang Yang
    Xiangya School of Pharmaceutical Sciences , Central South University , Changsha 410013 , Hunan , P. R. China.
  • Yue Zhao
    The Affiliated Eye Hospital, Nanjing Medical University, Nanjing, China.
  • Ming-Zhu Yin
    Department of Dermatology, Hunan Engineering Research Center of Skin Health and Disease, Hunan Key Laboratory of Skin Cancer and Psoriasis, Xiangya Hospital, Central South University, Hunan.
  • Ai-Ping Lu
    Lab of Brain and Gut Research, School of Chinese Medicine, Hong Kong Baptist University, 7 Baptist University Road, Hong Kong, People's Republic of China.
  • Xiang Chen
    Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou, Zhejiang, China.
  • Shao Liu
    Department of Pharmacy, Xiangya Hospital, Central South University, Hunan.
  • Ting-Jun Hou
    Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences , Zhejiang University , Hangzhou 310058 , Zhejiang , P. R. China.
  • Dong-Sheng Cao
    Xiangya School of Pharmaceutical Sciences , Central South University , Changsha 410013 , Hunan , P. R. China.

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