NMRtist：一个用于自动化生物分子 NMR 光谱分析的在线平台。
NMRtist: an online platform for automated biomolecular NMR spectra analysis.
机构信息
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland.
Institute of Biophysical Chemistry, Goethe University Frankfurt, 60438 Frankfurt am Main, Germany.
出版信息
Bioinformatics. 2023 Feb 3;39(2). doi: 10.1093/bioinformatics/btad066.
SUMMARY
We present NMRtist, an online platform that combines deep learning, large-scale optimization and cloud computing to automate protein NMR spectra analysis. Our website provides virtual storage for NMR spectra deposition together with a set of applications designed for automated peak picking, chemical shift assignment and protein structure determination. The system can be used by non-experts and allows protein assignments and structures to be determined within hours after the measurements, strictly without any human intervention.
AVAILABILITY AND IMPLEMENTATION
NMRtist is freely available to non-commercial users at https://nmrtist.org.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
摘要
我们介绍了 NMRtist，这是一个在线平台，结合了深度学习、大规模优化和云计算，实现了蛋白质 NMR 谱分析的自动化。我们的网站提供了 NMR 谱存储的虚拟空间，以及一组用于自动峰提取、化学位移分配和蛋白质结构测定的应用程序。该系统可供非专家使用，允许在测量后数小时内确定蛋白质分配和结构，严格来说无需任何人工干预。
可用性和实现
nmrtist 可在 https://nmrtist.org 上免费供非商业用户使用。
补充信息
补充数据可在生物信息学在线获得。
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