【作者】 杜世清；

【导师】 程文堂；

【作者基本信息】 大连理工大学 ， 物理化学， 2006， 硕士

【摘要】 药物专利信息的检索在开发新产品和对化学产品实施专利保护时有着重要的作用,同时它可使情报部门、科研部门及生产单位及时掌握国内外专利的保护情况和新产品的发展动态。对族性化学结构计算机存储与检索,不但可以提升我国信息资源处理和检索技术的发展水平和应用层次,更可以为生命科学研究和新药研发提供有力的工具。能否对族性结构进行科学的拆分与编码,以及建立一个可供药物专利审查与检索的数据库,对我国的专利申请、审查、与检索有着重要的科学意义和实用价值。 随着专利申请保护内容的增多,以及计算机技术的发展,为了满足日益增长的对专利检索的需求,有必要建立一种更加安全、准确、快捷的药物专利检索系统。本论文主要包含两方面内容:一是通过对近百篇族性化学专利的处理和分析,依据图形理论,将化学结构抽象成图,结构中成环部分视为图的顶点,环间的连接片断视为图的边,环上的片断视为环的属性,对族性结构进行了拆分和存储,生成了用于匹配筛选的分子骨架图。同时,还针对客户端录入程序在运行中所出现的操作不方便、功能不健全等问题,采用Java语言对其进行了修改和完善,改进了能够运行于网页的提问结构式录入程序StruDraw,实现了对提问结构式的预处理。 另一方面,鉴于以往采用的动态网页技术(脚本语言)所实现的匹配检索中容易出现安全性低、速度缓慢等不足,本论文使用了一种更加快捷可靠的技术——动态链接库技术,设计了匹配筛选程序出入口的动态链接DLL,用于对数据库中存储的结构进行解析。程序的入口用于处理客户端产生的提问结构式,同时解析数据库中存储的结构式,构造了用于结构匹配的两棵树图,并采用回溯算法完成了两棵树图的匹配,实现了提问结构式和存储的族性分子骨架的初步匹配,程序的出口以网页的形式输出匹配的结果。 本论文所采用的动态链接库实现的结构解析方案较之常用的动态网页技术(脚本语言)而言,一方面具有安全、可靠、稳定的优点,更为重要的是它利用了动态链接库的特点,能够快速解析数据库所存储的结构,有效地保护了检索匹配算法和族性化学结构处理方案,适合于建立基于服务器的应用程序。 程序采用WindowsXP+IIS5.0的服务器平台,设计并实现了基于Web的药物专利检索系统,能够提供确定结构检索确定和族性结构,族性结构检索族性结构,可用于对药物专利中族性化学结构的初步筛选。更多还原

【Abstract】 The retrieval of pharmaceutical patent information plays an important role in the development of new drugs as well as protection of chemical patents. Generic structures, also called Markush structures, which are used widely in chemical patents, have always been one of the most challenging aspects of patent information retrieval due to their intrinsic complexity. The problem of how to represent generic structures by use of computers has been the focus of the filed of chemoinformatics. One practical retrieval system should be able to parse, code and store generic structures in such a way that it could avoid the problem of combinatorial explosion. The corresponding database underlying the retrieval system is much valuable for theoretical and practical research.In China, there is still no such a system for store and retrieval generic structures while more and more chemical patents have been granted, In this paper, the nature and theoretical foundations of generic structures devised during several research groups for the successful solution of the problem in order to provide a practical system are reviewed. A simple server-based retrieval system is designed, which accomplishes the following three functions, i.e., input, manipulation and output. A program, StruDraw which is implemented with Java applet accepts the input query structure. In this method, a chemical structure is regarded as an undirected graph with each atom being node and each bond being edge. Those nodes with connectivity degree less than two are recursively deleted thus resulting to a molecular scaffold which is a subgraph of the original chemical graph.The manipulation of structures are realized by Dynamic-Link Library(DLL), which has two interfaces with the front one to parse the output of the StruDraw. retrieve each structure stored in database and compare the two chemical graphs by use of back-tracking algorithm. The output of the final screening result is in the form of webpage.Compared with commonly used techniques, such as Common Gate Interface (CGI) or Active Server Pages (ASP), DLL is more secure, reliable and fast due to it is implemented with C++, making it more appropriate for building server-based applications. The designed system is tested on the platform of Windows XP with IIS5.0, which supports searches including specific and generic query structures. The results prove it suitable to screening of generic structures before the precise matching of atom-by-atom.更多还原