摘要
目前在药物设计开发领域,5-HT_(2C)受体抑制剂备受关注,本文用比较分子相似性指数分析法(CoMSIA),研究34个二苯基取代吡咯烷酮类化合物的三维定量构效关系。考察衰减因子、电荷计算法以及不同作用场对构建模型的影响。建立的最佳模型交叉验证相关系数(q^2)为0.571,非交叉验证相关系数(R^2)为0.929,模型的标准偏差为0.225。发现疏水性在该类化合物与受体相互作用中发挥至关重要的作用,为进一步修饰结构提供指导。
The study of 5-HT_(2C) receptor Inhibitors has been a focus in the field of drug design.Three dimensional structure-activity relationship has been studied on a series of diaryl substituted pyrrolidinones by comparative molecular similarity indices analysis CoMSIA in the present paper.The influences on model of differences of attenuation factors,charge calculation methods and different interactive fields were explored.The satisfactory CoMSIA model with across-validation q^2 value of 0.571,a noneross-validati...
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第3期343-346,共4页
Computers and Applied Chemistry
基金
北京市教育委员会科技发展项目(KM200710028009).
