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

机译:使用空间拓扑模式的快速相似性搜索蛋白质3D结构数据库

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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:计算地变得太昂贵,以比较3D结构数据库中的蛋白质结构的查询蛋白,以确定它们的相似性。因此,我们强调解决结构相似性搜索是开发快速结构比较算法。我们提出了一种新方法,用于通过使用蛋白质的拓扑模式将蛋白质结构数据库结构相似性与给定的查询蛋白进行比较。在我们的方法中,SSE的几何形状(二级结构元素)由空间数据类型表示并使用RTREE索引。我们使用RTREE索引加速到3D结构数据库中的所有结构,发现使用9M拓扑关系来发现3D空间中SSE的拓扑模式。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的蛋白质中的拓扑模式进行了比较。实验结果表明,我们的方法的执行时间比Dalite快3倍,同时保持相似的准确性。该研究识别基于空间数据库的相似性搜索可以快速地找到类似的结构,并为诸如DALI和SSAP的广义对准工具生成小候选集。

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