Study on the Pharmacophore Models of Ryanodine Receptor Insecticides

摘要：

To explore the three-dimensional quantitative structure-activity relationships ( 3D QSAR) pharmacophore model of a new class of potent activators of the ryanodine receptor (RyR) insecticides, 20 RyR insecticides with activity value (LC50) between 18 nmol/L to 1373626 nmol/L were selected as training set and Hypogen algorithm in Discovery Studio (DS) 2. 5 software (Accelrys Inc. , SanDiego, CA, USA) was applied to build the 3D QSAR models of RyR insecticides. Using 3D QSAR Pharmacophore Generation module in DS, an automated pharmacophore and 10 top-scored hypotheses of it were created by comparing the activity values of compounds in training set.

关键词： ryanodine receptor insecticides pharmacophore Fischers randomization method test set decoy set

作者: Jianhua Liu Xiaohua Du

作者单位: Catalytic Hydrogenation Research Center, Zhejiang University of Technology, Hangzhou, 310014, China

会议类型: 国际会议

会议名称: Proceedings of 4th Internatioanl Symposium on Pesticides and Environmental Safety & 5th Pan Pacific Conference on Pesticide Science & 8th International Workshop on Crop Protection Chemistry and Regulatory Harmonization (四届农药与环境安全会)

会议地点: 北京

会议语种:英文

页码: 359-360

在线出版日期: 2012-09-15（万方平台首次上网日期，不代表论文的发表时间）