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Estimation of half-wave potential of anabolic androgenic steroids by means of QSER approach

  • Materials, Metallurgy, Chemical and Environmental Engineering
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Abstract

The quantitative structure-property relationship (QSPR) of anabolic androgenic steroids was studied on the half-wave reduction potential (E 1/2) using quantum and physico-chemical molecular descriptors. The descriptors were calculated by semi-empirical calculations. Models were established using partial least square (PLS) regression and back-propagation artificial neural network (BP-ANN). The QSPR results indicate that the descriptors of these derivatives have significant relationship with half-wave reduction potential. The stability and prediction ability of these models were validated using leave-one-out cross-validation and external test set.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China

    Yi-min Dai  (戴益民), Xiao-qing Chen  (陈晓青) & You-nian Liu  (刘又年)

  2. Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, Changsha University of Science and Technology, Changsha, 410114, China

    Yi-min Dai  (戴益民), Hui Liu  (刘辉), Lan-li Niu  (牛兰利) & Cong Chen  (陈聪)

Authors
  1. Yi-min Dai  (戴益民)
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  2. Hui Liu  (刘辉)
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  3. Lan-li Niu  (牛兰利)
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  4. Cong Chen  (陈聪)
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  5. Xiao-qing Chen  (陈晓青)
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  6. You-nian Liu  (刘又年)
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Correspondence to Yi-min Dai  (戴益民).

Additional information

Foundation item: Project supported by the Postdoctoral Science Foundation of Central South University, China; Project(2015SK20823) supported by Science and Technology Project of Hunan Province, China; Project(15A001) supported by Scientific Research Fund of Hunan Provincial Education Department, China; Project(CX2015B372) supported by Hunan Provincial Innovation Foundation for Postgraduate, China; Project supported by Innovation Experiment Program for University Students of Changsha University of Science and Technology, China

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Dai, Ym., Liu, H., Niu, Ll. et al. Estimation of half-wave potential of anabolic androgenic steroids by means of QSER approach. J. Cent. South Univ. 23, 1906–1914 (2016). https://doi.org/10.1007/s11771-016-3246-2

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  • DOI: https://doi.org/10.1007/s11771-016-3246-2

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