几种QSAR建模方法在化学中的应用与研究进展

Research progress and application of some QSAR modeling approach in chemistry

定量构效关系(quantitative structure activity relationship,QSAR)是对化合物结构与其活性之间关系的定量描述研究,它是目前国际上1个比较活跃的研究领域。定量构效关系研究最初应用在生物领域,是定量药物设计的1个研究分支领域,为了适应合理设计生物活性分子的需要而发展起来的。由于计算机技术的发展和应用,QSAR的研究提高到了1个新的水平,日益成熟。QSAg的研究对象包括化合物的各种生物活性、毒性、药物的各种药代动力学参数和生物利用度以及分子的各种物理化学性质和环境行为等,研究领域涉及化学、药物以及环境等诸多学科。本文简单介绍了几种2D-QSAR和3D-QSAR建模方法:多元线性回归(MLR)、主成分分析(PCA)、偏最小二乘法(PLS)、人工神经网络(ANN)、支持向量机(SVM)、比较分子力场分析方法(CoMFA)和比较分子相似性指数(CoMSLA),并对这几种不同的建模方法在实际中的应用进行举例。综述了定量构效关系在环境化学、农业化学、药物化学中的应用,并对定量构效关系研究的发展趋势进行了展望。

Quantitative Structure-Activity Relationship（QSAR）is now an internationally active research field.QSAR study,as a branch of quantitative drug design research,was first applied in the biological field and developed in response to the rational design of bioactivity molecules. Due to the rapid development and the extensive application of computer science,the studies of QSAR met a new age and they have been widely used in several fields including medicinal science,chemical and environmental science,etc.In this paper some 2D-QSAR and 3D-QSAR modeling methods：Multiple Linear Regression（MLR）,Principal Component Analysis（PCA）,Partial Least Squares（PLS）,Artificial Neural Network（ANN）, Support Vector Machine（SVM）,Comparative Molecular Field Analysis（CoMFA）and Comparative Molecular Similarity Indices Analysis（CoMSIA） are briefly described.The application of these modeling methods in environmental chemistry,pesticide chemistry and pharmaceutical chemistry are introduced and the prospect of QSAR is also forecasted.