SPRINT: side-chain prediction inference toolbox for multistate protein design
SPRINT: side-chain prediction inference toolbox for multistate protein design
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DOI：
10.1093/bioinformatics/btq445
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发表时间：
2010-10-01
期刊：
影响因子：
5.8
通讯作者：
Linial, Michal
中科院分区：
文献类型：
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作者：
Fromer, Menachem;Yanover, Chen;Linial, Michal
SPRINT是一个软件包，它使用最先进的概率图模型推理进行计算多态蛋白质设计。SPRINT的输入是蛋白质结构列表、针对每个结构建模的旋转异构体以及预先计算的旋转异构体能量。使用置信传播或A* 算法执行概率推理，并且可以将死端消除应用为预处理。输出可以是同时与这些结构相容的氨基酸序列的列表，或者是与结构相容的概率氨基酸谱。此外，更高的顺序（E。G.成对）氨基酸概率也可以被预测。最后，SPRINT还有一个蛋白质侧链预测和单态设计模块。
SPRINT is a software package that performs computational multistate protein design using state-of-the-art inference on probabilistic graphical models. The input to SPRINT is a list of protein structures, the rotamers modeled for each structure and the pre-calculated rotamer energies. Probabilistic inference is performed using the belief propagation or A* algorithms, and dead-end elimination can be applied as pre-processing. The output can either be a list of amino acid sequences simultaneously compatible with these structures, or probabilistic amino acid profiles compatible with the structures. In addition, higher order ( e. g. pairwise) amino acid probabilities can also be predicted. Finally, SPRINT also has a module for protein side-chain prediction and single-state design.