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Fast Similarity Search for Protein 3D Structure Databases Using Spatial Topological Patterns

机译:使用空间拓扑模式对蛋白质3D结构数据库进行快速相似性搜索

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It becomes too expensive computationally to compare a query protein with protein structures in a 3D structure databases for determining their similarity. Therefore, we emphasize that solving structural similarity search is to develop fast structure comparison algorithms. We propose a new method for comparing the structural similarity in protein structure databases with a given query protein by using topological pattern of proteins. In our approach, the geometry of SSEs(Secondary Structure Elements) is represented by spatial data types and indexed using an Rtree. We discover topological patterns of SSEs in 3D space using 9IM topological relations accelerated by Rtree index join to all the structures in 3D structure databases, A similarity search algorithm compares topological patterns of a query protein with those of proteins in the structure database. Experimental results show that execution time of our method is 3 times faster than DALITE while keeping the accuracy similar. This study identifies that similarity search based on spatial databases can find the similar structures rapidly and generate small candidate sets for the generalized alignment tools such as DALI and SSAP.
机译:将查询蛋白质与3D结构数据库中的蛋白质结构进行比较以确定它们的相似性在计算上变得太昂贵了。因此,我们强调解决结构相似性搜索是为了开发快速的结构比较算法。我们提出了一种新的方法,用于通过使用蛋白质的拓扑模式将蛋白质结构数据库中的结构相似性与给定的查询蛋白质进行比较。在我们的方法中,SSE(二级结构元素)的几何形状由空间数据类型表示,并使用Rtree进行索引。我们使用Rtree索引加速的9IM拓扑关系加入3D结构数据库中的所有结构,发现了3D空间中SSE的拓扑模式。一种相似性搜索算法将查询蛋白质的拓扑模式与结构数据库中蛋白质的拓扑模式进行比较。实验结果表明,该方法的执行时间是DALITE的3倍,同时保持了相似的准确性。这项研究表明,基于空间数据库的相似性搜索可以快速找到相似的结构,并为诸如DALI和SSAP之类的通用比对工具生成小的候选集。

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