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Journal of Chinese Pharmaceutical Sciences

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Cheminformatics analysis of the Chinese National Compound Library of Peking University

Jianxing Hu, Chuanyu Lv, Zhenming Liu*, Liangren Zhang*   

  1. State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University Health Science Center, Beijing 100191, China
  • Received:2016-04-25 Revised:2016-05-15 Online:2016-09-28 Published:2016-05-28
  • Contact: Tel.: +86-010-82802567, +86-010-82805514, E-mail: zmliu@bjmu.edu.cn, liangren@bjmu.edu.cn
  • Supported by:

    National High Technology Research and Development Program 863 (Grant No. 2012AA020308), grants from National Natural Science Foundation of China (Grant No. 21272017) and “Significant new drugs creation” special science and Technology Major project for Chinese National Chemical Library (CNCL).

Abstract:

The Chinese National Compound Library of Peking University (PKU-CNCL) is a new high-throughput screening collection aimed at driving precompetitive drug discovery and target validation, and is one of satellite libraries of the Chinese National Compound Library (CNCL). It is a chemical database containing binding, functional, and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary literature on a regular basis, and further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, the database contains 54 000 bioactivity measurements for more than 100 000 compounds. Access, data downloads, and web services are available at: http://www.pkucncl.cn.

Key words: Compound Library, Cheminformatics, Diversity, Scaffolds, Indications

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