GlycoDeNovo2：一种改进的基于 MS/MS 的聚糖拓扑结构重建算法。
GlycoDeNovo2: An Improved MS/MS-Based Glycan Topology Reconstruction Algorithm.
机构信息
Department of Computer Science, Brandeis University, Waltham, Massachusetts 02453, United States.
Department of Biochemistry, Boston University School of Medicine, Boston, Massachusetts 02118, United States.
出版信息
J Am Soc Mass Spectrom. 2022 Mar 2;33(3):436-445. doi: 10.1021/jasms.1c00288. Epub 2022 Feb 14.
Abstract
Glycan structure identification is essential to understanding the roles of glycans in various biological processes. Previously, we developed GlycoDeNovo, a algorithm for reconstructing glycan topologies from tandem mass spectra (MS/MS). In this work, we introduce GlycoDeNovo2 that contains two major improvements to GlycoDeNovo. First, we use the precursor mass measured for a peak that likely corresponds to a glycan to determine its potential compositions, which are used to constrain the search space, enable parallel computation, and hence speed up topology reconstruction. Second, we developed a procedure to calculate the empirical -value of a reconstructed topology candidate. Experimental results are provided to demonstrate the effectiveness of GlycoDeNovo2.
摘要
糖链结构鉴定对于理解糖链在各种生物过程中的作用至关重要。我们之前开发了 GlycoDeNovo，这是一种从串联质谱（MS/MS）中重建糖链拓扑结构的算法。在这项工作中，我们引入了 GlycoDeNovo2，它包含了对 GlycoDeNovo 的两个主要改进。首先，我们使用可能对应于糖链的峰的前体质量来确定其潜在的组成，这用于约束搜索空间，实现并行计算，并因此加速拓扑重建。其次，我们开发了一种计算重建拓扑候选物经验值的程序。提供了实验结果来证明 GlycoDeNovo2 的有效性。
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