A Bayesian Framework For Chemical Shift Assignment
INTELLIGENT INFORMATION AND DATABASE SYSTEMS (ACIIDS 2017), PT II(2017)
摘要
Nuclear magnetic resonance (NMR) spectroscopy is one of the techniques used in structural biology and drug discovery. A critical step in analysis of NMR images lies in automation of assigning NMR signals to nuclei in studied macromolecules. This procedure is known as sequence-specific resonance assignment and is carried out manually. Manual analysis of NMR data results in high costs, lengthy analysis and proneness to user-specific errors. To address this problem, we propose a new Bayesian approach, where resonance assignment is formulated as maximum a posteriori inference over continuous variables.
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关键词
NMR spectroscopy,Resonance assignment,Chemical shifts,Optimization
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