Leibowitz N, Fligelman Z Y, Nussinov R, Wolfson H J
Dept. of Computer Science, School of Math. Sc., Tel Aviv University, Israel.
Proc Int Conf Intell Syst Mol Biol. 1999:169-77.
A Multiple Structural Alignment algorithm is presented. The algorithm accepts an ensemble of protein structures and finds the largest substructure (core) of C alpha atoms whose geometric configuration appear in all the molecules of the ensemble (core). Both the detection of this core and the resulting structural alignment are done simultaneously. Other large enough multistructural superimpositions are detected as well. Our method is based on the Geometric Hashing paradigm and a superimposition clustering technique which represents superimpositions by sets of matching atoms. The algorithm proved to be efficient on real data in a series of experiments. The same method can be applied to any ensemble of molecules (not necessarily proteins) since our basic technique is sequence order independent.
提出了一种多重结构比对算法。该算法接受一组蛋白质结构，并找到α碳原子的最大子结构（核心），其几何构型出现在该组所有分子中（核心）。这个核心的检测和由此产生的结构比对是同时进行的。还检测到其他足够大的多结构叠加。我们的方法基于几何哈希范式和一种叠加聚类技术，该技术通过匹配原子集来表示叠加。在一系列实验中，该算法在实际数据上被证明是有效的。由于我们的基本技术与序列顺序无关，因此相同的方法可以应用于任何分子集合（不一定是蛋白质）。
