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• Invited Article •

Internet Motivated Progress in Chemoinformatics

Li Xiaoxia**; Guo Li; Yuan Xiaolong; Xia Zhaojie; Nie Fengguang

  

  1. (State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China)

  • Received: Revised: Online: Published:
  • Contact: Li Xiaoxia
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As the major media, often the only source for chemical information, Internet provides both challenges and opportunities for chemoinformatics, which fosters the advancement of chemoinformatics to meet the ever increasing demands for sharing of chemical data and computational tools over Internet. This paper will review the progress of chemoinformatics motivated by Internet in the past 10 years. Firstly, Internet chemical information searching tools that started from index of text chemical information with web chemistry directory and chemistry search engines for Surface Web to index of chemicals for searching distributed chemical databases by multi-sources index deposit integration and Deep Web data extraction, further to index of physical and chemical property data by information extraction will be discussed. Other topics will cover standards for open access and data interchange among chemical databases and computational applications, computational chemistry resource sharing via online web services, open source packages for chemical information processing, and grid based applications, and efforts for eChemistry and virtual research environment that might be constructed by automated integration of data and computational resources on demand.

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[1] Wang Xiangyun, Chen Tao, Liu Chunli. Models Used in Deep Geological Deposit of High-Level Radioactive Waste [J]. Progress in Chemistry, 2011, 23(7): 1400-1410.
[2] Daqing Cui. A Review of Beneficial Effects of Ruducing Environment at the Near-field of KBS-3 Repository [J]. Progress in Chemistry, 2011, 23(7): 1411-1428.