物理化学学报 >> 1995, Vol. 11 >> Issue (09): 773-776.doi: 10.3866/PKU.WHXB19950902

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磺酰脲类除草剂的三维药效团模型

孙红梅, 谢前, 谢桂英, 周家驹, 许志宏, 李正名, 贾国锋, 王玲秀   

  1. 中国科学院化工业紧缩计算机化学开放实验室，北京 100080|南开大学元素有机化学国家重点实验室，天津 300071
  • 收稿日期:1995-05-17 修回日期:1995-06-29 发布日期:1995-09-15
  • 通讯作者: 孙红梅

The 3D Biophore Model of Sulfonylurea Herbicides Using APEX-3D Method

Sun Hong-Mei, Xie Qian, Xie Gui-Ying, Zhou Jia-Ju, Xu Zhi-Hong, Li Zheng-Ming, Jia Guo-Feng, Wang Ling-Xiu   

  1. Laboratory of Computer Chemistry,Institute of Chemical Metallurgy,Chinese Academy of Sciences,Beijing 100080|National Key Laboratory of Elemento-Organic Chemistiry,Nankai University,Tianjin 300071
  • Received:1995-05-17 Revised:1995-06-29 Published:1995-09-15
  • Contact: Sun Hong-Mei

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关键词: 磺酰脲类除草剂, 药效团模型, 乙酰乳酸合成酶, APEX-3D

Abstract:

The biophore model of sulfonylurea herbicides (the training set contains 31 compounds) was obtained by using the advanced APEX-3D method. On the basis of the identilied biophore model, the activities of some known ALS inhibitors were predicted. Most of the predictions were in good agreement with experiments. The quality of the biophore model has been proved to be reliable. This research suggests a new approach for designing the new series of ALS inhibitors.

Key words: Sulfonylurea herbicides, Biophore model, Acetolactate synthase, APEX(Activity Prediction Expert System)-3D