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紫杉醇类似物抗癌活性构效关系的神经网络模式识别研究
引用本文:许旋, 徐志广, 罗一帆. 紫杉醇类似物抗癌活性构效关系的神经网络模式识别研究[J]. 华南师范大学学报(自然科学版), 2005, (4): 73.
作者姓名:许旋  徐志广  罗一帆
作者单位:1. 华南师范大学化学与环境学院,广东广州,510006
2. 华南师范大学化学与环境学院,广东广州,510006;华南理工大学化学科学学院,广东广州,510640
基金项目:广东省自然科学基金资助项目(5005938);广东省科技计划资助项目(2003C20405)
摘    要:经对MM3、MM+、MNDO、PM3几何优化结果进行比较,选用速度最快且精确度较好的MM3分子力学方法计算43个紫杉醇类似物的优势构型,应用MNDO法计算了化合物的电子结构,并用回归分析和BP神经网络模式识别方法寻找其电子结构与抗癌活性的关系.结果表明:(1)紫杉醇类似物及C13侧链的油水分配系数与活性参数问呈抛物线关系,最适油水分配系数Popt=3.14;(2)2-OBz中Bz基团的负电荷密度越大,C1、C3原子的正电荷密度越大对活性越有利;(3)R1、R2、1-OH和2-OBz基团可能是药物与受体作用的重要部位.四参数的定量构效关系显著性较好,神经网络模式识别总识别率为98%,可较精确地预测化合物的抗癌活性.

关 键 词:紫杉醇类似物 BP神经网络模式识别 MNDO QSAR
文章编号:1000-5463(2005)04-0073-08
收稿时间:2005-03-21
修稿时间:2005-03-21

NEURAL NETWORK PATTERN RECOGNITION STUDY ON THE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS OF TAXOL ANALOGUE ANTI-TUMOR DRUGS
XU Xuan,XU Zhi-guang,LUO Yi-fan. NEURAL NETWORK PATTERN RECOGNITION STUDY ON THE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS OF TAXOL ANALOGUE ANTI-TUMOR DRUGS[J]. Journal of South China Normal University(Natural Science Edition), 2005, 0(4): 73-80
Authors:XU Xuan  XU Zhi-guang  LUO Yi-fan
Affiliation:1. School of chemistry and Environment, South China Normal University, Guangzhou 510631, China; 2. College of Chemistry and Environment, South China University of Technology, Guangzhou 510640, China
Abstract:After the MM3 geometry optimizating,the electronic structures of 43 taxol analogues have been calculated by MNDO quantum chemical method.The BP artificial neural network pattern recognition has been performed for analyzing the QSAR of taxol analogue anti-tumor drugs.It can be concluded as follows:(1) The relationship between logP_T values of C13 side chain in taxol analogues and activity follows the parabola model(Popt=3.14).(2) The more negative charge of Bz on 2-OBz and positive charge of C1 and C3' atoms of taxol analogues,the higher activities they will have.(3) R1,R2,1-OH and 2-OBz may be the important active sites of the molecules.The BP artificial neural network pattern recognition has a 98% accuracy,which may predict the activities of taxol analogues.
Keywords:taxol analogues   pattern recognition of ANN   MNDO   QSAR
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