生物大分子相似性计算及软件CarboSimi简介-科研信息化技术与应用.PDF

e-Science 技术 TECHNOLOGY 生物大分子相似性计算及软件 CarboSimi简介 凌伦奖 中国科学院生物物理研究所，北京 100101 摘 要： 生物大分子中的蛋白质和很多非编码RNA的功能主要取决于它们的空间结 构。到目前为止，已经有超过六万个生物大分子的空间结构被测定，如何有 效地比较它们之间的相似性成了生命科学中的一个重要课题。本文对目前常 用的两类分子空间结构相似性比较方法，一类是基于欧几里得几何距离的， 另一类是基于特征相关性的。并系统地介绍了生物大分子空间结构比较软件 CarboSimi的算法实现及使用方法。文中对上述的方法及CarboSimi软件的优 缺点进行了讨论。 关键词： 生物大分子；空间结构比较；Carbo Similarity Index Similarity Computation for Biomacromolecules and a Brief Introduction to CarboSimi Ling Lunjiang Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, China Abstract: Proteins and many ncRNAs are biomacromolecules, their biological functions depend on their 3D structures. So far, more than sixty thousands of biomacromolecular 3D structures have been determined and hence how to effectively compare these 3D structures becomes an important task in life sciences. This paper briefly introduces two classes of methods for molecular 3D structure comparison, one is based on Euclidean distances, and the other is based on relativity of properties. After that, the paper introduces the arithmetic and the usage of the program CarboSimi developed by the author of this paper. Finally, advantages and disadvantages of the methods mentioned above and the program CarboSimi are discussed. Keywords: Biomacromolecule; 3D structure comparison; Carbo Similarity Index 34