CAJ | 학술논문

化学结构相似性检索在现代化学研究中具有重要作用.而化学结构的相似性度量是进行相似度检索的基础和前提.目前在化学信息学的研究中,有数量众多的化学结构距离度量和相似度表示方法.本文采用了Daylight的分子指纹方法,并采用了Tanimoto系数定义的相似度度量方法.并根据这种度量方法使用CDK来进行计算化学结构的相似度指数.在上述研究工作的基础上,开发了基于浏览器/服务器模式的化学结构相似度检索系统,通过该系统可以在中药活性成分数据库中进行化学结构相似度检索.用户在进行化学结构相似度检索时,可以选择已存在的化学结构,也可以采用JME来绘制新的化学结构.下一步将在该数据库中进行聚类分析和分子多样性的研究.
화학결구상사성검색재현대화학연구중구유중요작용.이화학결구적상사성도량시진행상사도검색적기출화전제.목전재화학신식학적연구중,유수량음다적화학결구거리도량화상사도표시방법.본문채용료Daylight적분자지문방법,병채용료Tanimoto계수정의적상사도도량방법.병근거저충도량방법사용CDK래진행계산화학결구적상사도지수.재상술연구공작적기출상,개발료기우류람기/복무기모식적화학결구상사도검색계통,통과해계통가이재중약활성성분수거고중진행화학결구상사도검색.용호재진행화학결구상사도검색시,가이선택이존재적화학결구,야가이채용JME래회제신적화학결구.하일보장재해수거고중진행취류분석화분자다양성적연구.
Chemical similarity searching plays an important role in modem chemical research.The similarity measure is fundamental for chemical similarity searching.There are many distance metrics and similarity coefficients commonly used in chemical information systems.In this paper,Daylight fingerprint was adopted as chemical structural representation method.And similarity indexes were calculated according to Tanimoto coefficient definition using the famous chemical library project-Chemical Development Kit (CDK).Based on these work,chemical similarity searching system was developed in the mode of Browser/Server.In this system,user can fulfill chemical similarity searching by choosing an existing structure or drawing a new structure by JME.There are many applications of the similarity measures and searching,including database clustering,docking searches,reaction similarity searching,and the analysis of molecular diversity.Research of clustering analysis and molecular diversity will be the next work based on the Traditional Chinese Medicine Database (TCMD).