Marcel J de Groot

Summary

Affiliation: Pfizer Global Research and Development
Country: USA

Publications

  1. ncbi Pharmacophore modeling of cytochromes P450
    Marcel J de Groot
    Department of Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, Sandwich, UK
    Adv Drug Deliv Rev 54:367-83. 2002
  2. ncbi Designing better drugs: predicting cytochrome P450 metabolism
    Marcel J de Groot
    Sandwich Chemistry, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, UK
    Drug Discov Today 11:601-6. 2006
  3. ncbi Greater than the sum of its parts: combining models for useful ADMET prediction
    Marcel J de Groot
    Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, California 92121, USA
    J Med Chem 48:1287-91. 2005
  4. ncbi Surface-integral QSPR models: local energy properties
    Bernd Ehresmann
    Computer-Chemie-Centrum, , , 91052 Erlangen, Germany
    J Chem Inf Model 45:1053-60. 2005
  5. ncbi Drug binding interactions in the inner cavity of HERG channels: molecular insights from structure-activity relationships of clofilium and ibutilide analogs
    Matthew Perry
    Department of Cell Physiology and Pharmacology, Maurice Shock Medical Sciences Building, University of Leicester, UK
    Mol Pharmacol 69:509-19. 2006
  6. ncbi Understanding CYP2D6 interactions
    Marcel J de Groot
    World Wide Medicinal Chemistry WWMC, United Kingdom
    Drug Discov Today 14:964-72. 2009
  7. ncbi In silico methods for predicting ligand binding determinants of cytochromes P450
    Marcel J de Groot
    Department of Medicinal Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, UK
    Curr Top Med Chem 4:1803-24. 2004
  8. ncbi Development of a combined protein and pharmacophore model for cytochrome P450 2C9
    Marcel J de Groot
    Department of Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent CT13 9NJ, U K
    J Med Chem 45:1983-93. 2002
  9. ncbi Subtype-selective targeting of voltage-gated sodium channels
    Steve England
    Pfizer Global Research and Development, Sandwich Laboratories, Kent, UK
    Br J Pharmacol 158:1413-25. 2009
  10. ncbi The discovery of CCR5 receptor antagonists for the treatment of HIV infection: hit-to-lead studies
    Duncan Armour
    Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent, CT13 9NJ, UK
    ChemMedChem 1:706-9. 2006

Collaborators

Detail Information

Publications15

  1. ncbi Pharmacophore modeling of cytochromes P450
    Marcel J de Groot
    Department of Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, Sandwich, UK
    Adv Drug Deliv Rev 54:367-83. 2002
    ....
  2. ncbi Designing better drugs: predicting cytochrome P450 metabolism
    Marcel J de Groot
    Sandwich Chemistry, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, UK
    Drug Discov Today 11:601-6. 2006
    ..These models help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds and guide the drug-design process...
  3. ncbi Greater than the sum of its parts: combining models for useful ADMET prediction
    Marcel J de Groot
    Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, California 92121, USA
    J Med Chem 48:1287-91. 2005
    ....
  4. ncbi Surface-integral QSPR models: local energy properties
    Bernd Ehresmann
    Computer-Chemie-Centrum, , , 91052 Erlangen, Germany
    J Chem Inf Model 45:1053-60. 2005
    ..The models lead to a local solvation energy, which can be projected onto the molecular isodensity surface and provides insight into "hot" areas for solvation in water or the other solvents...
  5. ncbi Drug binding interactions in the inner cavity of HERG channels: molecular insights from structure-activity relationships of clofilium and ibutilide analogs
    Matthew Perry
    Department of Cell Physiology and Pharmacology, Maurice Shock Medical Sciences Building, University of Leicester, UK
    Mol Pharmacol 69:509-19. 2006
    ..Together, these findings suggest that modifying the para-substituent could be a useful strategy for reducing hERG potency and increasing the safety margin of compounds in development...
  6. ncbi Understanding CYP2D6 interactions
    Marcel J de Groot
    World Wide Medicinal Chemistry WWMC, United Kingdom
    Drug Discov Today 14:964-72. 2009
    ..Computational models and examples will be given on strategies to design out the CYP2D6 liabilities for both heme-binding compounds and non-heme-binding compounds...
  7. ncbi In silico methods for predicting ligand binding determinants of cytochromes P450
    Marcel J de Groot
    Department of Medicinal Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Kent CT13 9NJ, UK
    Curr Top Med Chem 4:1803-24. 2004
    ..These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds...
  8. ncbi Development of a combined protein and pharmacophore model for cytochrome P450 2C9
    Marcel J de Groot
    Department of Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent CT13 9NJ, U K
    J Med Chem 45:1983-93. 2002
    ..The model has also been successful in explaining the differences in substrate specificity between CYP2C9 and CYP2C19...
  9. ncbi Subtype-selective targeting of voltage-gated sodium channels
    Steve England
    Pfizer Global Research and Development, Sandwich Laboratories, Kent, UK
    Br J Pharmacol 158:1413-25. 2009
    ..This discipline is still in its infancy, but developments with the expression and purification of prokaryotic sodium channels offer the promise of structure-based drug design in the not too distant future...
  10. ncbi The discovery of CCR5 receptor antagonists for the treatment of HIV infection: hit-to-lead studies
    Duncan Armour
    Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, Kent, CT13 9NJ, UK
    ChemMedChem 1:706-9. 2006
  11. ncbi The discovery of tropane-derived CCR5 receptor antagonists
    Duncan R Armour
    Chem Biol Drug Des 67:305-8. 2006
    ..Furthermore, structure activity relationship (SAR) around the piperidine moiety is also described...
  12. ncbi Structural determinants of HERG channel block by clofilium and ibutilide
    Matthew Perry
    University of Leicester, Department of Cell Physiology and Pharmacology, United Kingdom
    Mol Pharmacol 66:240-9. 2004
    ..g., clofilium) or a methanesulfonamide (e.g., ibutilide)...
  13. ncbi Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stability
    Simone Sciabola
    Laboratorio di Chemiometria, Universita di Perugia, Via Elce di Sotto, 10, 1 06123 Perugia, Italy
    J Chem Inf Model 47:76-84. 2007
    ..A detailed analysis of the generated pharmacophoric hypotheses is consistent with the previously proposed dual interaction mode of substrates within the active site of CYP2D6...
  14. ncbi Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes
    Yuan H Zhao
    Department of Chemistry, University College London, London WC1H 0AJ, UK
    J Chem Inf Model 47:170-5. 2007
    ..The results show that the overall classification accuracy for a training set is over 90%, and overall prediction accuracy for a test set is over 95%...
  15. ncbi Genetic basis for differential activities of fluconazole and voriconazole against Candida krusei
    Takashi Fukuoka
    Division of Infectious Diseases, Department of Medicine, Harbor-UCLA Research and Education Institute, Torrance, California 90502, USA
    Antimicrob Agents Chemother 47:1213-9. 2003
    ....