Drug Design 2012

See you at Drug Design 2014
23-25 September 2014, Oxford, UK


  • Drug Design 2012 Summary

    Structure-based Drug Design

    26-28 September 2012, St Hilda's College, Oxford, UK

    Drug Design 2012 addressed the latest developments in computational and experimental approaches to fragment- and ligand-based drug design. The conference was aimed at bringing together biologists, chemists and computational scientists from academia and industry to discuss the latest developments and breakthroughs in cutting-edge in silico and experimental drug design approaches.

    Distinguished Keynote Speakers:
    • Professor Mark Sansom
    • Professor Chris Reynolds
    • Professor Klaus Mueller
  • Distinguished Faculty

    Dr Tom Davies
    Associate Director of Structural Biology, Astex Pharmaceuticals, UK
    Title: The use of fragment-based drug discovery to exploit alternative binding sites on proteins

    Professor Mark Sansom - Keynote Address
    of Biochemistry Department, University of Oxford, UK

    Dr Paul Finn
    Chief Scientific Officer, Inhibox Ltd, UK
    Title: Rapid and effective ligand-based virtual screening: Different tools for different jobs?

    Dr Richard Law
    Group Leader
    , Computational Chemistry, Evotec, UK
    Computational methods for fragment-based drug design

    Dr Phil Biggin
    Lecturer and Co-Director
    - Structural Bioinformatics and Computational Biochemistry Unit, University of Oxford, UK
    Title: Insights into the mechanism of P-Glycoprotein from Molecular Dynamics Simulations

    Professor Isabel Bermudez-Diaz
    Professor of Neuropharmacology
    , Oxford Brookes University, UK
    Title: Non-orthosteric subunit interfaces and their role in alpha4beta2 nicotinic acetylcholine receptor properties

    Professor Klaus Müller - Keynote Address
    Consultant, F Hoffmann-La Roche AG, Switzerland
    Title: Polar lipocompatible units for property modulation in drug discovery

    Professor Barry Potter
    Professor of Medicinal Chemistry, University of Bath, UK
    Title: Approaches to drugging nucleotide Ca2+ - mobilizing second messengers

    10.30am: Refreshments, Networking and Posters

    Dr Steven Thompson and Dr Manita Feenstra
    Sigma Life Sciences, UK
    Title: Bioactive Small Molecule Libraries in Screening and Generation of Downstream Platforms using Zinc Finger Nuclease Technology

    Dr Ijen Chen
    Principal Scientist, Vernalis, UK
    Title: Experiences in tackling protein-protein interaction targets for novel anti-cancer treatments

    Professor Dr Dennis Servent
    Institute of Biology and Technologies (iBiTEC-S), France
    Title: Pharmacological, structural characterization and engineering of toxins interacting with GPCRs

    Professor Christopher Reylonds - Keynote Address
    Professor in Computational Chemistry, University of Essex, UK
    Title: Computational approaches to GPCR structure

    Professor Dr M Natalia DS Cordeiro
    University of Porto, Portugal
    Title: In silico multi-criteria virtual screening towards prioritising antibacterial peptidomimetics

    Professor Robin Leatherbarrow
    Imperial College London, UK
    Title: Inhibitors of N-myristoyl transferases from Leishmania and Plasmodium as anti-parasite agents

    Professor Ian Gilbert
    University of Dundee, UK
    Title: Drug discovery for neglected tropical diseases

    Dr Pedro Ballester
    Senior Researcher, EMBL-EBI, Wellcome Trust Genome Campus, Cambridge, UK
    Title: Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit lead identification

    Dr Giani De Fabritiis
    Acellera Ltd, Spain
    Title: Fragment-based drug design using molecular dynamics

    Dr Luca Mannocci
    Head of DNA-encoded Chemical Library and Drug Discovery Technologies, Philochem AG, Switzerland
    Title: DNA-encoded chemical libraries

    Dr Michael Bodkin
    Research Advisor & CDD Group Leader, Medicinal Chemistry, Lilly, UK
    Title: Targeting the Amyloid and Tau hypotheses by molecular design

    Dr Zara Sands
    Senior Scientists
    , UCB Pharma SA, Belgium
    Title: Does molecular modeling have a place for driving drug design within a pharmaceutical setting?

    Dr Paul Bamborough
    Principal Scientist, Galaxo-Smith-Kline, UK
    Title: Playing the system: focused fragments for kinases and bromodomains

    Professor Dr Rob Leurs
    Amsterdam Institute of Molecules, Medicines and Systems, VU University Amsterdam, The Netherlands
    Fragment-based approaches towards GPCRs ligands

    Dr Pratul Agarwal
    , Annavitas Biosciences, Knoxville, TN, and Computational Biology Institute, Oak Ridge National Laboratory, TN, USA
    Discovering and characterizing allosteric sites for novel drug design

  • Posters Presented at Drug Design 2012

    (Presenters in Bold)

    From Gene to Hit: Identification of Aldehyde Dehydrogenase 1A1 modulators Using Virtual Screening

    Cédric Chauvignac, Diego Pallares, Vinayaka Kotraiah, Deanna Toema, Dehe Kong, Eric Beausoleil

    Exonhit, 63 Bld Masséna, 75013 Paris, France

    Structure-based inhibitor design for Trypanosoma brucei aldolase

    Leonardo Luiz Gomes Ferreira and Adriano Defini Andricopulo

    Laboratório de Química Medicinal e Computacional, Universidade de São Paulo, São Carlos-SP, Brazil

    Identification of Blocker Binding Site and Critical Chemical Features for TREK-2 Potassium Channel by Molecular Docking Simulation and Structure- Based Pharmacophore Modeling

    Songmi Kim, Yuno Lee, and Keun Woo Lee

    Gyeongsang National University, South Korea

    Oral Polo-Like Kinase (PLK) inhibitors with enhanced selectivity obtained using residue targeted design

    Ronald Knegtel, Jean-Damien Charrier, Kieron Brown, Steven Durrant, Matthew Griffiths, Catherine Hudson, Dave Kay, Michael O’Donnell, Fran çoi se Pierard, Heather Twin, Peter Weber and Stephen Young

    Vertex Pharmaceuticals (Europe) Ltd, Milton Park, OXON, UK

    Identification of Blocker Binding Site in Mouse TRESK Potassium Channel by Molecular Modeling Study

    Songmi Kim, Yuno Lee, and Keun Woo Lee

    Gyeongsang National University, South Korea

    Combined approach of Molecular Docking and Molecular Dynamics Simulations for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

    Yuno Lee, Songmi Kim, and Keun Woo Lee

    Gyeongsang National University, South Korea

    Small molecule library screening for the selection of novel Staphylococcus aureus sortase A inhibitors

    Dmitrijs Žuļenkovs and Ainārs Leončiks

    Biomedical Research and Study Centre, Ratsupites 1, Riga, LV1067, Latvia

  • Sigma Life Science, UK

  • TBA