噁唑烷酮类化合物的定量构效关系
Quantitative structure-activity relationship of oxazolidinone compounds
作者：邹翠;周鲁;
Author：
收稿日期： 年卷（期）页码：2007,(03):-255-258
期刊名称：华西药学杂志
Journal Name：WEST CHINA JOURNAL OF PHARMACEUTICAL SCIENCES
关键字：定量构效关系;BP人工神经网络;偏最小二乘;噁唑烷酮类化合物
Key words：
基金项目：
中文摘要
目的研究新型全合成抗菌药噁唑烷酮类化合物的定量构效关系。方法计算118个噁唑烷酮类化合物的量子化学和分子连接性指数等描述符,用偏最小二乘(PLS)对其进行筛选,得到9个对抗菌活性有重要影响的分子描述符,然后分别用PLS方法和改进的人工神经网络(ANN)方法建立这些描述符及其抗菌活性之间定量结构活性关系的模型。结果比较ANN模型与PLS模型的结果,证明了化合物结构与活性之间的非线性关系。结论所建立的定量构效关系模型能有效地进行噁唑烷酮类化合物的最小抑菌浓度值的预测,为新药开发提供新的参考和思路。
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