Automated structure determination from NMR spectra
P Güntert - European Biophysics Journal, 2009 - Springer
Automated methods for protein structure determination by NMR have increasingly gained
acceptance and are now widely used for the automated assignment of distance restraints …
acceptance and are now widely used for the automated assignment of distance restraints …
Advances in automated NMR protein structure determination
P Guerry, T Herrmann - Quarterly reviews of biophysics, 2011 - cambridge.org
Around half of all protein structures solved nowadays using solution-state nuclear magnetic
resonance (NMR) spectroscopy have been because of automated data analysis. The …
resonance (NMR) spectroscopy have been because of automated data analysis. The …
Probabilistic interaction network of evidence algorithm and its application to complete labeling of peak lists from protein NMR spectroscopy
The process of assigning a finite set of tags or labels to a collection of observations, subject
to side conditions, is notable for its computational complexity. This labeling paradigm is of …
to side conditions, is notable for its computational complexity. This labeling paradigm is of …
A genetic algorithm-based, hybrid machine learning approach to model selection
RR Bies, MF Muldoon, BG Pollock… - Journal of …, 2006 - search.proquest.com
We describe a general and robust method for identification of an optimal non-linear mixed
effects model. This includes structural, inter-individual random effects, covariate effects and …
effects model. This includes structural, inter-individual random effects, covariate effects and …
Automated sequence-specific protein NMR assignment using the memetic algorithm MATCH
J Volk, T Herrmann, K Wüthrich - Journal of biomolecular NMR, 2008 - Springer
Abstract MATCH (M emetic A lgori t hm and C ombinatorial Optimization H euristics) is a new
memetic algorithm for automated sequence-specific polypeptide backbone NMR …
memetic algorithm for automated sequence-specific polypeptide backbone NMR …
Comprehensive automation for NMR structure determination of proteins
P Guerry, T Herrmann - Protein NMR Techniques, 2012 - Springer
This chapter gives an overview of automated protein structure determination by nuclear
magnetic resonance (NMR) with the UNIO protocol that enables high to full automation of all …
magnetic resonance (NMR) with the UNIO protocol that enables high to full automation of all …
Median Modified Wiener Filter for nonlinear adaptive spatial denoising of protein NMR multidimensional spectra
Denoising multidimensional NMR-spectra is a fundamental step in NMR protein structure
determination. The state-of-the-art method uses wavelet-denoising, which may suffer when …
determination. The state-of-the-art method uses wavelet-denoising, which may suffer when …
Advances in nuclear magnetic resonance for drug discovery
R Powers - Expert opinion on drug discovery, 2009 - Taylor & Francis
Background: Drug discovery is a complex and unpredictable endeavor with a high failure
rate. Current trends in the pharmaceutical industry have exacerbated these challenges and …
rate. Current trends in the pharmaceutical industry have exacerbated these challenges and …
Graphical interpretation of Boolean operators for protein NMR assignments
D Verdegem, K Dijkstra, X Hanoulle… - Journal of biomolecular …, 2008 - Springer
We have developed a graphics based algorithm for semi-automated protein NMR
assignments. Using the basic sequential triple resonance assignment strategy, the method …
assignments. Using the basic sequential triple resonance assignment strategy, the method …
Automated assignment of NMR chemical shifts using peak-particle dynamics simulation with the DYNASSIGN algorithm
R Schmucki, S Yokoyama, P Güntert - Journal of biomolecular NMR, 2009 - Springer
A new algorithm, DYNASSIGN, for the automated assignment of NMR chemical shift
resonances was developed in which expected cross peaks in multidimensional NMR …
resonances was developed in which expected cross peaks in multidimensional NMR …