基于球极坐标划分的蛋白质结构相似性比较.pdfVIP

第 21 卷第5 期 计算机辅助设计与图影学学报 Vo l. 21 , No.5 2009 年 5 月 ]OURNAL OF COMPUTER-AIDED DESIGN . COMPUTER GRAPHICS May. 2009 基于球极坐标是5 分的蛋白质结构相似性比较 驾北囊辈琦粟庭鸣 {中南大学信息科学与工程学院 长沙 410083) {起，jzho延@163. ∞m) 篝 要 为了指导新药探索，减少耗费过高的实验次数，需要有一个准确、快速的分子招似性判定方法来选择待比 较的分子，为此提出一矜蛋白质结构相似性比较方法，使用空间球极坐标3 个分量划分蛋白质所在区域，得到蛋白质 基本组成元素的空间密度特征，透顶判定2 个蛋白质结构的相似性.实验结果表明，该方法可作为各种结构蛋白质相 似性比较的辅助手段，不仅能较好地反殃蛋白质分子的空间结构特征，而且还有令人满意的时间复杂性，对大分子 的相似性比较及进-步分类将有重要意义. 关键键 蛋白质分子结构分析$相似性比较喜球极坐标 中回法分类号 TP391 Similarity Comparison of Protein Structures via Protein Space Partition in Spherical Polar Coordinates Zou Beiji Zhang Qi Liang Luming (Schoolof Information Science and Engineering. Central South University. Changsha 410083) Abstract In order to provide some guidance for the research of new drugs and to reduce the time of expensive experiments. a fast approach for the evaluation of structural similarity is needed to select the proteins to compare. A novel method for com严ring protein structure similarity is proposed in this work. By p在rtitioning the protein space in spherical polar coordinates. the space density of the main elements in protein molecules could be obtained easily and quickly. With the help of densíty fingerprints. the similarity between the proteins could be computed.τhe experimental results show that the proposed method could be used in similarity determination for proteins. Moreovεr. the principle of c1assification of the proteins of different functions based on their density fingerprints seems quite reasonable and applicable to other related applications. for example. it might be of significance in similarity qetermination and further classification for macromolecules. Key words structural analysis of protein molecule; similaríty computation; sp