ISD: a software package for Bayesian NMR structure calculation
ISD: a software package for Bayesian NMR structure calculation
复制标题
ISD：贝叶斯核磁共振结构计算软件包
DOI：
10.1093/bioinformatics/btn062
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发表时间：
2008
期刊：
影响因子：
5.8
通讯作者：
M. Habeck
中科院分区：
文献类型：
--
作者：
W. Rieping;M. Nilges;M. Habeck
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从核磁共振数据计算生物分子结构的传统方法通常被认为是主观的，因为它依赖于经验法则来推导几何约束和从有噪声的实验数据中获得合适的理论参数值。因此，很难客观地判断核磁共振结构的精确度。最近引入的推理结构确定(ISD)框架通过使用贝叶斯推理来推导出表示未知结构及其不确定性的概率分布来解决这一问题。它还决定了额外的未知数，例如理论参数，这些通常需要通过经验来选择。在这里，我们将概述ISD软件包，该软件包实现了这一方法。
可用性
Http://www.bioc.cam.ac.uk/isd
UNLABELLED
The conventional approach to calculating biomolecular structures from nuclear magnetic resonance (NMR) data is often viewed as subjective due to its dependence on rules of thumb for deriving geometric constraints and suitable values for theory parameters from noisy experimental data. As a result, it can be difficult to judge the precision of an NMR structure in an objective manner. The inferential structure determination (ISD) framework, which has been introduced recently, addresses this problem by using Bayesian inference to derive a probability distribution that represents both the unknown structure and its uncertainty. It also determines additional unknowns, such as theory parameters, that normally need to be chosen empirically. Here we give an overview of the ISD software package, which implements this methodology.
AVAILABILITY
http://www.bioc.cam.ac.uk/isd