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Study on the quantitative structure-activity relationship of C-10 substituted artemisinin (QHS)’s derivatives using rough set theory

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Abstract

The structure-activity relationship study of C-10 substituted artemisinin (QHS) derivatives that are used as antimalarial was performed with the RS (rough sets) method. An RS process is a concise nonlinear process, and it has broad application foreground in the data mining of nonlinear life courses. In this work, initially the parameters of C-10 substituted QHS’s derivatives were computed with the quantum chemistry method, and the information table was constructed from the parameters (condition attributes) and biological activity (decision attributes). Based on the analysis of rough set theory, the core and reduction of attributes sets were obtained. Then the decision rules were extracted and the structure-activity relationship was analyzed. As a nonlinear system, RS theory can extract the special relation in the database. It has the advantage of being nonlinear over multiple linear regression (MLR), principal component analysis (PCA), partial least square (PLS), etc., and the advantage of obtaining results with unambiguous physical meanings over artificial neuron networks (ANNs), etc. The result obtained in this study is instructive to the study of pharmacodynamics, resistance mechanism of QHS and development of QHS’s derivatives.

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Authors and Affiliations

  1. Department of Pharmacy, Guangdong Food and Drug Vocational College, Guangzhou, 510520, China

    Hao Liu & JinXiang Wang

  2. Department of Chemistry, Zhengzhou University, Zhengzhou, 450052, China

    LingBo Qu & LiPing Han

  3. Department of Pharmacy, Changhai Hospital, Second Military Medical University, Shanghai, 200433, China

    HongBin Gao

  4. Center for Analysis and Measurement, China Pharmaceutical University, Nanjing, 210009, China

    BingRen Xiang

Authors
  1. Hao Liu
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  2. LingBo Qu
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  3. HongBin Gao
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  4. JinXiang Wang
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  5. LiPing Han
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  6. BingRen Xiang
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Correspondence to BingRen Xiang.

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Liu, H., Qu, L., Gao, H. et al. Study on the quantitative structure-activity relationship of C-10 substituted artemisinin (QHS)’s derivatives using rough set theory. Sci. China Ser. B-Chem. 51, 937–945 (2008). https://doi.org/10.1007/s11426-008-0098-0

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  • DOI: https://doi.org/10.1007/s11426-008-0098-0

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