CAJ | 학술논문

分子描述符的计算是定量构效关系(QSAR)研究的基础,也是化学计量学研究的重要内容,在药物化学、环境科学等领域应用广泛.目前可计算的各种分子描述符已超过4000种,如何选择合适的分子描述符,成为QSAR研究中首先要做的事.本文首先综述了分子描述符的研究进展,然后随机选择10000余个化合物,利用Cerius2、Syby1、Dragon软件计算1600多种分子描述符,最后,采用相关分析和聚类分析研究各描述符之间的关系,相关分析表明,各类分子描述符之间存在较强的线性关系,这种关系通过聚类分析可以直观体现.
분자묘술부적계산시정량구효관계(QSAR)연구적기출,야시화학계량학연구적중요내용,재약물화학、배경과학등영역응용엄범.목전가계산적각충분자묘술부이초과4000충,여하선택합괄적분자묘술부,성위QSAR연구중수선요주적사.본문수선종술료분자묘술부적연구진전,연후수궤선택10000여개화합물,이용Cerius2、Syby1、Dragon연건계산1600다충분자묘술부,최후,채용상관분석화취류분석연구각묘술부지간적관계,상관분석표명,각류분자묘술부지간존재교강적선성관계,저충관계통과취류분석가이직관체현.
The molecular descriptors are an important part of chemo-metrics and the basis of QSAR studies,widely used in medicinal chemistry,environmental sciences and other fields.Currently,thereexist over 4000 calculable molecule descriptors.How to choose the suitable ones has become the first issue that should be handled inQSAR study.In this paper,after brief review of the molecular descriptors,over 1600 descriptors for about 10000 randomly selectedmolecules were calculated with Cerius 2,Sybyl and Dragon.Correlation analysis shows that these descriptors were highly correlated.Hierarchical groups can be visualized through cluster analysis.