Discovering active compounds from mixture of natural products by data mining approach

  • Yi Wang
  • Yecheng Jin
  • Chenguang Zhou
  • Haibin Qu
  • Yiyu Cheng
Original Article


Traditionally, active compounds were discovered from natural products by repeated isolation and bioassays, which can be highly time consuming. Here, we have developed a data mining approach using the casual discovery algorithm to identify active compounds from mixtures by investigating the correlation between their chemical composition and bioactivity in the mixtures. The efficacy of our algorithm was validated by the cytotoxic effect of Panax ginseng extracts on MCF-7 cells and compared with previous reports. It was demonstrated that our method could successfully pick out active compounds from a mixture in the absence of separation processes. It is expected that the presented algorithm can possibly accelerate the process of discovering new drugs.


Quantitative composition–activity relationship Causality Bioassay-guided isolation Drug discovery Traditional chinese medicine 


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Copyright information

© International Federation for Medical and Biological Engineering 2008

Authors and Affiliations

  • Yi Wang
    • 1
  • Yecheng Jin
    • 1
  • Chenguang Zhou
    • 1
  • Haibin Qu
    • 1
  • Yiyu Cheng
    • 1
  1. 1.Pharmaceutical Informatics Institute, College of Pharmaceutical SciencesZhejiang UniversityHangzhouChina

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