Theobald Douglas L, Wuttke Deborah S
Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, CO 80309-0215, USA.
Bioinformatics. 2006 Sep 1;22(17):2171-2. doi: 10.1093/bioinformatics/btl332. Epub 2006 Jun 15.
THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble.
ANSI C source code and selected binaries for various computing platforms are available under the GNU open source license from http://monkshood.colorado.edu/theseus/ or http://www.theseus3d.org.
THESEUS是一个用于执行最大似然（ML）叠加以及大分子结构分析的命令行程序。传统的叠加方法使用普通最小二乘法（LS）作为优化标准，而ML叠加通过对可变结构区域进行加权以及校正原子间的相关性，显著提高了准确性。ML叠加具有鲁棒性，对分析中包含的特定原子不敏感，因此不需要对选定的可变原子坐标进行主观删减。输出包括基于似然和频率论的统计数据，用于准确评估叠加的充分性以及可靠分析结构的异同。THESEUS执行主成分分析，以分析结构集合中原子间发现的复杂相关性。
可根据GNU开源许可从http://monkshood.colorado.edu/theseus/ 或http://www.theseus3d.org获取适用于各种计算平台的ANSI C源代码和选定的二进制文件。
