Marcel J de Groot

Marcel J de Groot

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Marcel J de Groot

Marcel J de Groot

Publications by authors named "Marcel J de Groot"

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22Publications

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Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.

J Am Chem Soc 2013 May 16;135(21):8001-15. Epub 2013 May 16.

Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.

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http://dx.doi.org/10.1021/ja402016pDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3670427PMC
May 2013

Understanding ion channels using computational approaches.

Future Med Chem 2010 May;2(5):697-701

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http://dx.doi.org/10.4155/fmc.10.177DOI Listing
May 2010

Subtype-selective targeting of voltage-gated sodium channels.

Br J Pharmacol 2009 Nov 20;158(6):1413-25. Epub 2009 Oct 20.

Pfizer Global Research and Development, Sandwich Laboratories, Kent, UK.

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http://dx.doi.org/10.1111/j.1476-5381.2009.00437.xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2795208PMC
November 2009

Understanding CYP2D6 interactions.

Drug Discov Today 2009 Oct 26;14(19-20):964-72. Epub 2009 Jul 26.

World Wide Medicinal Chemistry (WWMC), United Kingdom.

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http://dx.doi.org/10.1016/j.drudis.2009.07.005DOI Listing
October 2009

Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel.

J Med Chem 2007 Jun 31;50(13):2931-41. Epub 2007 May 31.

Exploratory Medicinal Sciences and ADME Technology Group, Pfizer Global Research and Development, Groton, Connecticut 06340, USA.

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http://dx.doi.org/10.1021/jm0700565DOI Listing
June 2007

Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stability.

J Chem Inf Model 2007 Jan-Feb;47(1):76-84

Laboratorio di Chemiometria, Universita di Perugia, Via Elce di Sotto, 10, 1-06123 Perugia, Italy.

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http://pubs.acs.org/doi/abs/10.1021/ci060143q
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http://dx.doi.org/10.1021/ci060143qDOI Listing
May 2007

Designing better drugs: predicting cytochrome P450 metabolism.

Drug Discov Today 2006 Jul;11(13-14):601-6

Sandwich Chemistry, Pfizer Global Research & Development, Sandwich Laboratories, Kent CT13 9NJ, UK.

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http://dx.doi.org/10.1016/j.drudis.2006.05.001DOI Listing
July 2006

The discovery of CCR5 receptor antagonists for the treatment of HIV infection: hit-to-lead studies.

ChemMedChem 2006 Jul;1(7):706-9

Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent, CT13 9NJ, UK.

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http://dx.doi.org/10.1002/cmdc.200600031DOI Listing
July 2006

Surface-integral QSPR models: local energy properties.

J Chem Inf Model 2005 Jul-Aug;45(4):1053-60

Computer-Chemie-Centrum, Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.

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http://dx.doi.org/10.1021/ci050025nDOI Listing
May 2006

Drug binding interactions in the inner cavity of HERG channels: molecular insights from structure-activity relationships of clofilium and ibutilide analogs.

Mol Pharmacol 2006 Feb 16;69(2):509-19. Epub 2005 Nov 16.

Department of Cell Physiology and Pharmacology, Maurice Shock Medical Sciences Building, University of Leicester, UK.

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http://molpharm.aspetjournals.org/cgi/doi/10.1124/mol.105.01
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http://dx.doi.org/10.1124/mol.105.016741DOI Listing
February 2006

In silico methods for predicting ligand binding determinants of cytochromes P450.

Curr Top Med Chem 2004 ;4(16):1803-24

Department of Medicinal Informatics, Structure & Design, Pfizer Global Research & Development, Sandwich Laboratories, Kent CT13 9NJ, UK.

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http://dx.doi.org/10.2174/1568026043387061DOI Listing
March 2005

Greater than the sum of its parts: combining models for useful ADMET prediction.

J Med Chem 2005 Feb;48(4):1287-91

Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, USA.

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http://dx.doi.org/10.1021/jm049254bDOI Listing
February 2005

New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.

J Chem Inf Comput Sci 2004 Mar-Apr;44(2):658-68

Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.

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http://dx.doi.org/10.1021/ci034215eDOI Listing
December 2004

Structural determinants of HERG channel block by clofilium and ibutilide.

Mol Pharmacol 2004 Aug;66(2):240-9

University of Leicester, Department of Cell Physiology and Pharmacology, United Kingdom.

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http://dx.doi.org/10.1124/mol.104.000117DOI Listing
August 2004

Genetic basis for differential activities of fluconazole and voriconazole against Candida krusei.

Antimicrob Agents Chemother 2003 Apr;47(4):1213-9

Division of Infectious Diseases, Department of Medicine, Harbor-UCLA Research and Education Institute, Torrance, California 90502, USA.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC152512PMC
http://dx.doi.org/10.1128/aac.47.4.1213-1219.2003DOI Listing
April 2003

Development of a combined protein and pharmacophore model for cytochrome P450 2C9.

J Med Chem 2002 May;45(10):1983-93

Department of Molecular Informatics, Structure & Design, Pfizer Global Research & Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent CT13 9NJ, U.K.

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http://dx.doi.org/10.1021/jm0110791DOI Listing
May 2002

Pharmacophore modeling of cytochromes P450.

Adv Drug Deliv Rev 2002 Mar;54(3):367-83

Department of Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, Sandwich, UK.

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http://dx.doi.org/10.1016/s0169-409x(02)00009-1DOI Listing
March 2002

Oxidative N-Dealkylation of p-Cyclopropyl-N,N-dimethylaniline. A Substituent Effect on a Radical-Clock Reaction Rationalized by Ab Initio Calculations on Radical Cation Intermediates.

J Org Chem 1997 Nov;62(23):8227-8230

Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas 66045-2506, and Department of Pharmacochemistry, Vrije Universiteit, De Boelelaan 1083, 1081HV, Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/jo9709209DOI Listing
November 1997