【作者】 王艳；

【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】 建立具有自主知识产权的药物专利检索系统,首先要对专利中的族性化合物信息进行标引加工。本文综述了近年来国内外利用计算机处理族性结构的研究进展,其核心内容涉及药物专利结构中族性结构的计算机表达问题。论文包含两方面内容,一是根据国家知识产权局制定的新的族性结构标引语言的特点,将药物专利中出现频率很高的结构片断统计出来并存储相应的结构信息,运用面向对象编程(OOP)技术VC6.0设计了一系列族性环结构以及族性超原子模板,图形化显示上述结构片断,减少了标引过程中的人工干预,实现了半自动化的标引。同时完善了图形软件strudraw中关于族性结构的处理部分,主要是RGroup(表示取代基变量)以及Attachment(可变结构之间的相互连接位置)等功能,满足不同研究者研究需要,实现了化学结构信息特别是族性结构信息处理的效率优化问题。 论文的另一部分工作是利用族性环模板以及族性超原子模板存储的大量结构信息,开发了化学结构特别是族性结构信息词典库。其中存储的化学结构信息具体分为五类:链,超原子及常见官能团、环、糖类、氨基酸及生物大分子、生物碱,萜类及甾族化合物,并将其对应的中文名称、英文名称或缩写、别名、相关性状数据,结构式以及相应的标引结构式存入库中,以方便用户查找。在词典库的设计中采用OOP编程语言VB6.0把系统设计原型分解为一系列的类对象来分别实现其功能。词典库采用Microsoft Office自带的Access数据库,使用方便,占用空间小。同时,词典库设计为开放式的,用户可以直接在查找界面中对其进行添加、编辑等操作,便于库的随时更新。达到了人机交互的良好效果。更多还原

【Abstract】 The indexing process of generic structure is one of the most important steps in the development of generic structure searching system. In this paper, the problem, which is posed by the requirement for storage and manipulation of generic structure definitions in patents, is reviewed. A new domestic strategy which includes an innovative indexing method has been illustrated in detail. Based on such technique, a comprehensive generic structure template library has been developed in order to help chemical patent data indexing. The templates selected are based upon statistical analysis on thousands of chemical patents. This generic structure library has been used in chemical patent data processing, and it is an interesting step toward semi-automated chemical patent data indexing. The library is implemented in object-oriented programming language VC6.0. At the same time, the sofrware-STRUDRAW with friendly graphical interface has been improved to process generic structure. The main work includes dealing with RGroup (Substituent variation) and Attachment (Linking position). All done can satisfy different users’ requirement and improve the system efficiency.Besides the generic cyclic structure, a chemical dictionary which contains both the cyclic structure and the non-cyclic structure has also been developed by virtue of the vast information of generic cyclic structure templates and generic super-atom templates. In this dictionary, chemical information is classified to five types: chain super-atom and common function group, ring, glucide, amino acid and biologic huge molecule, alkaloid terpene and steroidal compound. Their Chinese name, English name or abbrevation, alias, correlative chemical and physical property, structure and indexing structure are storaged in the dictionary database in order to help users searching. We use Microsoft Access database because it is very convenient and the space it takes up is very small. The dictionary is also developed in object-oriented programming language VB6.0 and the system contains different classes to realize their function. The database is open-ended so that it is easily to be appended and updated.更多还原