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

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• 作者：Yi-min Dai 戴益民 ; Hui Liu 刘辉 ; Lan-li Niu 牛兰利…
• 关键词：Key wordsanabolic androgenic steroids ; half ; wave reduction potential ; model validation ; quantitative structure ; electrochemistry relationship
• 刊名：Journal of Central South University
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：23
• 期：8
• 页码：1906-1914
• 全文大小：925 KB
• 刊物类别：Engineering
• 刊物主题：Engineering, general
  Metallic Materials
  Chinese Library of Science
  
• 出版者：Central South University, co-published with Springer
• ISSN：2227-5223
• 卷排序：23

文摘

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.