MOLMAP指数生成及其在化学反应分类和反应性预测中的应用  

Generation of MOLMAP descriptors and its application to classification of chemical reactions and prediction of chemical reactivity

作　　者：龙海林[1] 冯秀林[1] 索净洁[1] 张丹丹[1] 李静亚[1] 张庆友[1] 许禄[2] 

机构地区：[1]河南大学化学化工学院环境与分析科学研究所,河南开封475004 [2]中国科学院长春应用化学研究所,吉林长春130022

出　　处：《计算机与应用化学》2012年第4期436-440,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(20875022);教育部留学回国人员科研启动基金资助项目;河南省国际科技合作项目(114300510009)

摘　　要：分子MOLMAP指数是通过递交一个分子中所有化学键描述符到Kohonen自组织映射,基于一个特定的算法所生成,其中Kohonen自组织映射已经预先由多种类型化学键所衍生的描述符进行了训练。化学键描述符由化学键的物理化学性质或(和)拓扑性质组成。MOLMAP指数是一个基于化学键类型的分子指数。若2个描述符相似的化学键激活同一个Kohonen自组织映射神经元,则2个化学键为同一类型。进一步,采用反应物与生成物的MOLMAP指数差异性描述化学反应,衍生了化学反应的MOLMAP指数。此指数能够在没有参与化学反应的化学键信息的情况下进行化学反应的相关研究,因而能够广泛地应用。本文从3个方面概述了MOLMAP指数的应用:1)在化学反应分类中的应用,例如:预测生物代谢反应分类;2)在化学反应性预测中的应用,化学反应性是指与化学反应有关的性质,例如:预测物质的变异性和抗氧化性;3)在三维数据处理中的应用,是基于MOLMAP指数算法进行的扩展,例如:预测氯酚类化合物的毒性。Molecular MOLMAP （MOLecular Map of Atom-level Properties） descriptors were generated based on a specific algorithm by mapping the descriptors of all chemical bonds of a molecule on the Kohonen SOM （Kohonen Self-Organizing Map） previously trained with the descriptors derived from a diversity of bonds. The descriptors of chemical bonds were composed of physicochemical or （and） topological properties of these chemical bonds. The MOLMAP descriptor was a molecular index on the basis of the types of the chemical bonds. While the two chemical bonds with similar descriptors activated the same neuron of Kohonen SOM, the two chemical bonds were the same type. Further, the MOLMAP descriptors of the chemical reactions were described by the difference between the MOLMAP descriptors of the products and the reactants. These descriptors could be applied to the researches related to chemical reactions without explicit informatics of chemical bonds involved in these reactions, thus, they could be widely used. Three kinds of applications of the MOLMAP descriptors were reviewed in this article： （1） prediction of the classification of chemical reactions, such as the classification prediction of metabolic reactions; （2） prediction of chemical reactivity, which was the property related to chemical reaction, e.g. the prediction of mutagenicity and antioxidation; and （3） the application to the 3-D data processing, which was extension of the algorithm of the MOLMAP descriptors, such as the prediction of the toxicity of a set of chlorophenols.

关 键 词：MOLMAP 化学反应性 化学反应分类 结构-性质/活性相关性 

分 类 号：O64[理学—物理化学]