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神经网络用于环丙胺类衍生物的构效关系研究
Authors
余虎
李志良
+5 more
李梦龙
梁本熹
石乐明
胡芳
酒井诚
Publication date
1 January 1996
Publisher
Abstract
将神经网络应用于定量构效关系研究。用改进的反传算法探讨了单胺氧化酶抑制剂N-(苯氧乙基)环丙胺取代衍生物的生物活性与取代基电子效应σ、疏水作用π、空间效应Es等参数之间的定量关系。给出了精密拟合和准确预测(最大误差均小于10%),优于经典的多元线性回归及逐步回归方法。作为一种有效的计量化学新方法,神经网络有良好的预测能力和非线性处理功能,从而可望在QSAR研究中发挥重要作用
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Last time updated on 05/12/2019