Fragment-based drug design is a well-established strategy for rational drug design, with nuclear magnetic resonance (NMR) on high-field spectrometers as the method of reference for screening and hit validation. However, high-field NMR spectrometers are not only expensive, but require specialized maintenance, dedicated space, and depend on liquid helium cooling which became critical over the recurring global helium shortages. We propose an alternative to high-field NMR screening by applying the...
[NMR paper] NMR spectroscopy of the main protease of SARS-CoV-2 and fragment-based screening identify three protein hotspots and an antiviral fragment
NMR spectroscopy of the main protease of SARS-CoV-2 and fragment-based screening identify three protein hotspots and an antiviral fragment
The main protease (3CLp) of the SARS-CoV-2, the causative agent for the COVID-19 pandemic, is one of the main targets for drug development. To be active, 3CLp relies on a complex interplay between dimerization, active site flexibility, and allosteric regulation. The deciphering of these mechanisms is a crucial step to enable the search for inhibitors. In this context, using NMR spectroscopy, we studied the conformation of dimeric 3CLp from the...
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09-29-2021 12:23 PM
Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR
From The DNP-NMR Blog:
Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR
Buratto, R., et al., Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR. ChemMedChem, 2014. 9(11): p. 2509-2515.
http://dx.doi.org/10.1002/cmdc.201402214
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12-20-2014 02:29 AM
Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR
From The DNP-NMR Blog:
Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR
Buratto, R., et al., Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR. ChemMedChem, 2014: p. n/a-n/a.
http://www.ncbi.nlm.nih.gov/pubmed/25196781
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09-27-2014 01:54 AM
[NMR paper] Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR.
Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR.
Related Articles Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR.
ChemMedChem. 2014 Sep 4;
Authors: Buratto R, Bornet A, Milani J, Mammoli D, Vuichoud B, Salvi N, Singh M, Laguerre A, Passemard S, Gerber-Lemaire S, Jannin S, Bodenhausen G
Abstract
Transverse and longitudinal relaxation times (T1? and T1 ) have been widely exploited in NMR to probe the binding of ligands and putative drugs to target proteins. We have shown recently that long-lived...
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09-10-2014 11:24 AM
[NMR900 blog] picoSpin Benchtop NMR Spectrometer - Demonstration
picoSpin Benchtop NMR Spectrometer - Demonstration
Cole-Parmer Canada will be hosting a live demonstration of the picoSpin, the world's first commercial miniature FT-NMR spectrometer. Two demonstrations are scheduled, one in Montreal on October 4th, 2011 and one in Toronto on October 5th. There is no cost to attend the event, and complimentary snacks and beverages will be served. Please contact Roberto Santana at 514-355-6100 ext. 250 or (rsantana "at" coleparmer.ca) for more information and to reserve your spot.
If there will be enough interest, an additional demonstration is possible...
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09-09-2011 08:41 AM
Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
Target immobilization as a strategy for NMR-based fragment screening: comparison of TINS, STD, and SPR for fragment hit identification.
J Biomol Screen. 2010 Sep;15(8):978-89
Authors: Kobayashi M, Retra K, Figaroa F, Hollander JG, Ab E, Heetebrij RJ, Irth H, Siegal G
Fragment-based drug discovery (FBDD) has become a widely accepted tool that is complementary to high-throughput screening (HTS) in developing...
Fragment Screening and Fast Micromolar Detection on a Benchtop NMR Spectrometer Boosted by Photoinduced Hyperpolarization
Linear Mode
