Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (09): 773-776.doi: 10.3866/PKU.WHXB19950902

• Communication • Previous Articles     Next Articles

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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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