Peter W Kenny

Summary

Publications

  1. ncbi request reprint Ligand efficiency metrics considered harmful
    Peter W Kenny
    Grupo de em Química Medicinal do IQSC USP NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense, 400, Sao Carlos, SP, 13566 590, Brazil
    J Comput Aided Mol Des 28:699-710. 2014
  2. doi request reprint Automated molecule editing in molecular design
    Peter W Kenny
    Grupo de Estudos em Química Medicinal NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense, 400, Sao Carlos, SP, 13566 590, Brazil
    J Comput Aided Mol Des 27:655-64. 2013
  3. doi request reprint ClogP(alk): a method for predicting alkane/water partition coefficient
    Peter W Kenny
    Grupo de Estudos em Química Medicinal, NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense 400, Sao Carlos, SP 13560 590, Brazil
    J Comput Aided Mol Des 27:389-402. 2013
  4. ncbi request reprint Inflation of correlation in the pursuit of drug-likeness
    Peter W Kenny
    Grupo de Estudos em Quimica Medicinal de Produtos Naturais, NEQUIMED PN, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense 400, Sao Carlos, SP 13560 970, Brazil
    J Comput Aided Mol Des 27:1-13. 2013
  5. ncbi request reprint Hydrogen bonding, electrostatic potential, and molecular design
    Peter W Kenny
    AstraZeneca, Alderley Park, Macclesfield SK10 4TG, UK
    J Chem Inf Model 49:1234-44. 2009
  6. doi request reprint Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors
    Alan M Birch
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 19:850-3. 2009
  7. doi request reprint Dipeptidyl nitrile inhibitors of Cathepsin L
    Nabil Asaad
    Respiratory and Inflammation Research Area, AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    Bioorg Med Chem Lett 19:4280-3. 2009
  8. ncbi request reprint Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors
    Alan M Birch
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 17:394-9. 2007
  9. ncbi request reprint Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure
    Andrew G Leach
    AstraZeneca Pharmaceuticals, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    J Med Chem 49:6672-82. 2006
  10. ncbi request reprint Design of selective Cathepsin inhibitors
    Paul A Bethel
    RIRA, AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    Bioorg Med Chem Lett 19:4622-5. 2009

Collaborators

  • Alan M Birch
  • Stefan Steinbacher
  • Philip A Macfaul
  • Alexander G Dossetter
  • Alleyn T Plowright
  • James J Crawford
  • Jonathan Bowyer
  • Andrew G Leach
  • Nikos G Oikonomakos
  • Nicola M Heron
  • Kin Y Tam
  • Andrew D Morley
  • Paul A Bethel
  • Stuart N L Bennett
  • Paul R O Whittamore
  • Martin Augustin
  • Keith Oldham
  • Stephan Krapp
  • Nabil Asaad
  • Stefan Gerhardt
  • Emma V Jones
  • Galith I Karoutchi
  • Hannes Simader
  • Neil Rankine
  • Anita Toulmin
  • David P Whalley
  • Nicola Colclough
  • Andy Stocker
  • Linda Godfrey
  • Andrew D Pannifer
  • Emma Black
  • Iain Simpson
  • Craig Johnstone
  • Nidhal Selmi
  • Adrian Pickup
  • Andrew D Campbell
  • Andrew Hancock
  • Matthew Grist
  • Soraya S Porres
  • Jack E Dawson
  • Julia Mullett
  • Robert A Heald
  • Ken Page
  • Susannah J Ford
  • Stuart Ward
  • Brenda Burton
  • Gordon A Hamlin
  • Stuart L Wells
  • Phil Smith
  • Michael J James
  • Tina J Wilkinson
  • Linda Wood
  • Michelle D Coulson
  • David Ryan
  • Lyn Rosenbrier Ribeiro
  • Rod S Kittlety
  • Lynsey Lobedan
  • J Matthew Wood
  • Alison Hunter
  • Mark A Timms
  • Michael Butters
  • Paul Schofield
  • Jeremy S Parker
  • Melvyn J Taylor
  • Pawel S Siedlecki
  • Linda A Townsend
  • Paul M Murray
  • Matthew S Addie
  • Ludovic R Otterbein
  • Kristy Readman
  • Jennifer Whitehouse
  • Thomas W Gero
  • Dorin Toader
  • Claire A Minshull
  • Robert Garcia
  • Jason Breed
  • Amanda Rees
  • Jon Read
  • Alexander L Breeze
  • Julie Tucker
  • Daniel J Russell
  • Kevin Embrey

Detail Information

Publications17

  1. ncbi request reprint Ligand efficiency metrics considered harmful
    Peter W Kenny
    Grupo de em Química Medicinal do IQSC USP NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense, 400, Sao Carlos, SP, 13566 590, Brazil
    J Comput Aided Mol Des 28:699-710. 2014
    ..Different classes of ligand efficiency metric are critically examined and the study concludes with suggestions for alternative ways to account for physicochemical properties when prioritizing and optimizing leads. ..
  2. doi request reprint Automated molecule editing in molecular design
    Peter W Kenny
    Grupo de Estudos em Química Medicinal NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense, 400, Sao Carlos, SP, 13566 590, Brazil
    J Comput Aided Mol Des 27:655-64. 2013
    ..Unlike its predecessor Leatherface, MUDO can also process 3D structures and this capability can be used to link non-covalently docked ligands to proteins. ..
  3. doi request reprint ClogP(alk): a method for predicting alkane/water partition coefficient
    Peter W Kenny
    Grupo de Estudos em Química Medicinal, NEQUIMED, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense 400, Sao Carlos, SP 13560 590, Brazil
    J Comput Aided Mol Des 27:389-402. 2013
    ....
  4. ncbi request reprint Inflation of correlation in the pursuit of drug-likeness
    Peter W Kenny
    Grupo de Estudos em Quimica Medicinal de Produtos Naturais, NEQUIMED PN, Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Av Trabalhador Sancarlense 400, Sao Carlos, SP 13560 970, Brazil
    J Comput Aided Mol Des 27:1-13. 2013
    ..Averaging groups of data points prior to analysis is a common cause of correlation inflation and results from analysis of binned continuous data should always be treated with caution...
  5. ncbi request reprint Hydrogen bonding, electrostatic potential, and molecular design
    Peter W Kenny
    AstraZeneca, Alderley Park, Macclesfield SK10 4TG, UK
    J Chem Inf Model 49:1234-44. 2009
    ..Implications of these results for modeling hydrogen bond acidity, derivation of atomic charges, and development of polarizable force fields were discussed...
  6. doi request reprint Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors
    Alan M Birch
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 19:850-3. 2009
    ..Matched molecular pair analysis has been used in design of inhibitors of glycogen phosphorylase...
  7. doi request reprint Dipeptidyl nitrile inhibitors of Cathepsin L
    Nabil Asaad
    Respiratory and Inflammation Research Area, AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    Bioorg Med Chem Lett 19:4280-3. 2009
    ..A series of potent Cathepsin L inhibitors with good selectivity with respect to other cysteine Cathepsins is described and SAR is discussed with reference to the crystal structure of a protein-ligand complex...
  8. ncbi request reprint Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors
    Alan M Birch
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 17:394-9. 2007
    ..X-ray crystallographic data are presented, showing an unexpected variety of binding orientations at the dimer interface site...
  9. ncbi request reprint Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure
    Andrew G Leach
    AstraZeneca Pharmaceuticals, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    J Med Chem 49:6672-82. 2006
    ..In this paper, we focus upon the effects on aqueous solubility, plasma protein binding and oral exposure of adding substituents to aromatic rings and methylating heteroatoms...
  10. ncbi request reprint Design of selective Cathepsin inhibitors
    Paul A Bethel
    RIRA, AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, UK
    Bioorg Med Chem Lett 19:4622-5. 2009
    ..A number of molecular recognition features have been exploited in structure-based design of selective Cathepsin inhibitors...
  11. ncbi request reprint 5-Aminopyrimidin-2-ylnitriles as cathepsin K inhibitors
    Andrew D Morley
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 19:1658-61. 2009
    ..A series of pyrimidine nitrile inhibitors of Cathepsin K with reduced glutathione reactivity has been identified and Molecular Core Matching (MoCoM) has been used to quantify the effect of an amino substituent at C5...
  12. ncbi request reprint Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies
    Paul R O Whittamore
    AstraZeneca, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK
    Bioorg Med Chem Lett 16:5567-71. 2006
    ..Representative compounds have been shown to bind at the dimer interface site of the rabbit muscle enzyme by X-ray crystallography...
  13. doi request reprint Toward prediction of alkane/water partition coefficients
    Anita Toulmin
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, United Kingdom
    J Med Chem 51:3720-30. 2008
    ..Predicted logP hxd and DeltalogP were shown to be more effective than logP oct for modeling brain penetration for a data set of 18 compounds...
  14. ncbi request reprint High throughput solubility determination with application to selection of compounds for fragment screening
    Nicola Colclough
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem 16:6611-6. 2008
    ..Assessment of risk of unacceptable solubility was combined with experimental solubility measurement to select compounds for inclusion in a fragment-screening library...
  15. ncbi request reprint Discovery of a series of indan carboxylic acid glycogen phosphorylase inhibitors
    Stuart N L Bennett
    AstraZeneca, Medicinal Chemistry, Cardiovascular and Gastrointestinal Research Area, Alderley Park, Macclesfield, Cheshire, UK
    Bioorg Med Chem Lett 20:3511-4. 2010
    ....
  16. ncbi request reprint Structure-based design of protein tyrosine phosphatase-1B inhibitors
    Emma Black
    AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK
    Bioorg Med Chem Lett 15:2503-7. 2005
    ..Using structure-based design, a new class of inhibitors of protein tyrosine phosphatase-1B (PTP1B) has been identified, which incorporate the 1,2,5-thiadiazolidin-3-one-1,1-dioxide template...
  17. doi request reprint (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis
    Alexander G Dossetter
    AstraZeneca R and D, Mereside, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK
    J Med Chem 55:6363-74. 2012
    ..Optimization using small substituents, knowledge from matched molecular pairs, and control of lipophilicity yielded compounds very close to the desired profile, of which 34 (AZD4996) was selected on the basis of pharmacokinetic profile...