Ligand-based 19 F NMR screening is a highly effective and well-established hit-finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries. One common strategy is to assemble a large, diverse, well-designed and characterized fragment library which is screened in mixtures, generated based on experimental 19 F NMR chemical shifts. Here, we introduce a...
[NMR paper] Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
J Phys Chem B. 2015 Aug 14;
Authors: Rorick A, Michael MA, Yang L, Zhang Y
Abstract
Oxygen is an important element in most biologically significant molecules and experimental solid-state...
Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins
Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins
Abstract
There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not...
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11-21-2014 09:04 PM
[NMR paper] Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks.
Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks.
Related Articles Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks.
J Biomol NMR. 2013 Jun 2;
Authors: Shen Y, Bax A
Abstract
A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+....
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06-04-2013 06:31 PM
Journal Highlight: Combined use of filtered and edited 1H NMR spectroscopy to detect 13C-enriched compounds in complex mixtures
Journal Highlight: Combined use of filtered and edited 1H NMR spectroscopy to detect 13C-enriched compounds in complex mixtures
http://www.spectroscopynow.com/common/images/thumbnails/13b5c5e9785.jpgThe 13C background signal can be distinguished from resonances of 13C-enriched xenobiotics by the absence of a 12C component, detected by combined analysis of 13C-filtered and -edited proton NMR spectra.
Source: Spectroscopynow.com
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02-03-2013 08:49 AM
Ultrafast quantitative 2D NMR: an efficient tool for the measurement of specific isotopic enrichments in complex biological mixtures.
Ultrafast quantitative 2D NMR: an efficient tool for the measurement of specific isotopic enrichments in complex biological mixtures.
Ultrafast quantitative 2D NMR: an efficient tool for the measurement of specific isotopic enrichments in complex biological mixtures.
Anal Chem. 2011 Apr 15;83(8):3112-9
Authors: Giraudeau P, Massou S, Robin Y, Cahoreau E, Portais JC, Akoka S
Two-dimensional nuclear magnetic resonance (2D NMR) is a promising tool for studying metabolic fluxes by measuring (13)C-enrichments in complex mixtures of (13)C-labeled...
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08-04-2011 11:41 AM
[NMR paper] TINS, target immobilized NMR screening: an efficient and sensitive method for ligand
TINS, target immobilized NMR screening: an efficient and sensitive method for ligand discovery.
Related Articles TINS, target immobilized NMR screening: an efficient and sensitive method for ligand discovery.
Chem Biol. 2005 Feb;12(2):207-16
Authors: Vanwetswinkel S, Heetebrij RJ, van Duynhoven J, Hollander JG, Filippov DV, Hajduk PJ, Siegal G
We propose a ligand screening method, called TINS (target immobilized NMR screening), which reduces the amount of target required for the fragment-based approach to drug discovery. Binding is detected by...
Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19F NMR Binding Assay with Predicted 19F NMR Chemical Shifts
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