Magn Reson Chem. 2009 Jan;47(1):38-52.

Automated compound verification using 2D-NMR HSQC data in an open-access environment.

Keyes P, Hernandez G, Cianchetta G, Robinson J, Lefebvre B.

Source

Lexicon Pharmaceuticals, Analytical Chemistry, 350 Carter Road, Princeton, New Jersey, 08540, USA. pkeyes@lexpharma.com

Abstract

Since the introduction of NMR prediction software, medicinal chemists have imagined submitting their compounds to corporate compound registration systems that would ultimately display a simplified pass/fail result. We initially implemented such a system based on HPLC and liquid chromatography mass spectrometry (LCMS) data that is embedded within our industry standard sample submission and registration process. By using gradient-heteronuclear single quantum coherence (HSQC) experiments, we have extended this concept to NMR data through a comparison of experimentally acquired data against predicted (1)H and (13)C NMR data. Integration of our compound registration system with our analytical instruments now provides our chemists unattended and automated NMR verification for collections of submitted compounds. The benefits achieved from automated processing and interpretation of results produced enhanced confidence in our compound library and released the chemists from the tedium of manipulating large amounts of data. This allows scientists to focus more of their attention to the drug discovery process.

2008 John Wiley & Sons, Ltd.

PMID:: 18991323; [PubMed - indexed for MEDLINE]

MeSH Terms, Substances

MeSH Terms

Substances

Pharmaceutical Preparations

LinkOut - more resources

Full Text Sources

Other Literature Sources

Labome Researcher Resource - ExactAntigen/Labome

Supplemental Content

Related citations

MetaboMiner--semi-automated identification of metabolites from 2D NMR spectra of complex biofluids. [BMC Bioinformatics. 2008]
MetaboMiner--semi-automated identification of metabolites from 2D NMR spectra of complex biofluids.
Xia J, Bjorndahl TC, Tang P, Wishart DS. BMC Bioinformatics. 2008 Nov 28; 9:507. Epub 2008 Nov 28.
Application of flow NMR to an open-access pharmaceutical environment. [Anal Chem. 2003]
Application of flow NMR to an open-access pharmaceutical environment.
Leo GC, Krikava A, Caldwell GW. Anal Chem. 2003 Apr 15; 75(8):1954-7.
HPLC-SPE-NMR in pharmaceutical development: capabilities and applications. [Magn Reson Chem. 2005]
HPLC-SPE-NMR in pharmaceutical development: capabilities and applications.
Sandvoss M, Bardsley B, Beck TL, Lee-Smith E, North SE, Moore PJ, Edwards AJ, Smith RJ. Magn Reson Chem. 2005 Sep; 43(9):762-70.
Review Perspectives on bioanalytical mass spectrometry and automation in drug discovery. [Curr Drug Metab. 2008]
Review Perspectives on bioanalytical mass spectrometry and automation in drug discovery.
Janiszewski JS, Liston TE, Cole MJ. Curr Drug Metab. 2008 Nov; 9(9):986-94.
Review Comparison of LC-NMR and conventional NMR for structure elucidation in drug metabolism studies. [Expert Opin Drug Metab Toxicol...]
Review Comparison of LC-NMR and conventional NMR for structure elucidation in drug metabolism studies.
Walker GS, O'Connell TN. Expert Opin Drug Metab Toxicol. 2008 Oct; 4(10):1295-305.

See reviews... See all...

Cited by 1 PubMed Central article

Multiplexed NMR: an automated CapNMR dual-sample probe. [Anal Chem. 2010]
Multiplexed NMR: an automated CapNMR dual-sample probe.
Norcross JA, Milling CT, Olson DL, Xu D, Audrieth A, Albrecht R, Ruan K, Likos J, Jones C, Peck TL. Anal Chem. 2010 Sep 1; 82(17):7227-36.

Related information

Related Citations
Calculated set of PubMed citations closely related to the selected article(s) retrieved using a word weight algorithm. Related articles are displayed in ranked order from most to least relevant, with the “linked from” citation displayed first.
Cited in PMC
Full-text articles in the PubMed Central Database that cite the current articles.

Recent activity

Clear Turn Off Turn On

Automated compound verification using 2D-NMR HSQC data in an open-access environ...
Automated compound verification using 2D-NMR HSQC data in an open-access environment.
Magn Reson Chem. 2009 Jan ;47(1):38-52.

PubMed
The EUROP total knee prosthesis: a ten-year follow-up study of a posterior cruci...
The EUROP total knee prosthesis: a ten-year follow-up study of a posterior cruciate-retaining design.
Orthop Traumatol Surg Res. 2011 Oct ;97(6):639-47. Epub 2011 Jul 1 .

PubMed
Synthesis of porphyrin-dendrimers with a pyrene in the periphery and their cubic...
Synthesis of porphyrin-dendrimers with a pyrene in the periphery and their cubic nonlinear optical properties.
Molecules. 2011 Aug 15 ;16(8):6950-68.

PubMed
A meta-analysis of randomized, double-blind, placebo-controlled trials for the e...
A meta-analysis of randomized, double-blind, placebo-controlled trials for the effects of garlic on serum lipid profiles.
J Sci Food Agric. 2012 Jan 10. doi: 10.1002/jsfa.5557. [Epub ahead of print]

PubMed
Offering "Dip" Promotes Intake of a Moderately-Liked Raw Vegetable among Prescho...
Offering "Dip" Promotes Intake of a Moderately-Liked Raw Vegetable among Preschoolers with Genetic Sensitivity to Bitterness.
J Am Diet Assoc. 2011 Nov 23. [Epub ahead of print]

PubMed

Your browsing activity is empty.

Activity recording is turned off.

Turn recording back on

PubMed

Display Settings:

Send to: