Drug Design 2013

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


  • Drug Design 2013 Summary
    Welcome to the 2nd International Fragment- and Ligand-based Drug Design Conference at Oxford

    3-5 September 2013, St Hilda's College, Oxford, UK

    Drug Design 2013 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:

    Prof Hans-Brauner-Osborne

    Prof Anthony Watts

  • Distinguished Faculty

    Dr Richard Ward
    Oncology and Discovery Sciences iMEDs, AstraZeneca, UK
    Title: Identification of Lactate Dehydrogenase A inhibitors using Fragment-Based Lead Generation

    Dr Mohammed Abdou Khedr
    College of Clinical Pharmacy, King Faisal University, KSA
    Title: Computational drug recycling

    Professor Dr Andrea Scozzafava
    University of Florence, Italy
    Title: Carbonic Anhydrase Inhibitors with dual activities

    Professor Dr Hans Bräuner-Osborne (Keynote Speaker)
    Department of Drug Design & Pharmacology, Faculty of Health & Medical Sciences, University of Copenhagen, Denmark
    Title: Chemogenomic discovery of the first selective antagonists for the GPRC6A 7TM receptor

    Dr Ben Allen
    eTherapeutics, UK
    Title: Finding novel lead compounds using network pharmacology based computational modelling

    Dr Paul Finn
    Title: Cloud computing for molecualr modelling - an emerging technology?

    Professor Hideaki Fujitani
    Research Center for Advanced Science and Technology, The University of Tokyo, Japan
    Title: High performance computing for drug development

    Professor Dr Gerhard Wolber
    Freie Universitat Berlin, Germany
    Title: 3D pharmacophores: Accurate tools for modern hit discovery and lead optimization

    Professor Anthony Watts (Keynote Speaker)
    Department of Biochemistry, University of Oxford, UK
    Title: Resolving nanoscale details of drugs and ligands at their binding sites of membrane-embedded, functionally competent targets

    Dr Hans Matter
    Sanofi-Aventis Deutschland GmbH, R&D LGCR/Structure, Design & Informatics, Frankfurt, Germany
    Title: Interactions of Halogen atoms to protein binding sites and contributions to binding affinities

    Dr Paul Brennan
    Structural Genomics Consortium, University of Oxford, UK
    Title: Epigenetic chemical probes

    Professor Dr Andrea Cavalli
    University of Bologna, Italy
    Title: Combining drug-like fragments in multitarget new chemical entities for Alzheimer’s disease

    Dr Christin Schärfer
    University of Hamburg, Germany
    Title: TorLib: an expert collection of torsion angle preferences - analysis and generation of conformations relevant to the drug design process

    Dr Nicolas Foloppe
    Principal Scientist, Vernalis, UK
    Title:Conformational sampling of drug-like and larger flexible compounds for pharmacology and drug discovery

    Dr Peter Kolb
    Emmy Noether Group Leader, Pharmaceutical Chemistry, Philipps-University Marburg, Germany
    Title: Discovering potent ligands with tailored selectivity from docking to GPCRs

    Dr Brendan Howlin
    Senior Lecturer, Department of Chemistry, FEPS, University of Surrey, Guildford, UK
    Title:Computer-aided design of inhibitors for Nox2 (NADPH Oxidase 2)

    Dr Christopher Woods
    Centre for Computational Chemistry, School of Chemistry, University of Bristol, UK
    Title: Detecting drug resistant mutants using waterswap absolute binding free energy calculations

    Dr Dominique Douguet
    Institut de Pharmacologie Moléculaire et Cellulaire, CNRS - Université Nice Sophia Antipolis, France
    Title: Exploring novel targets for anti-malarial chemotherapy: Ligand-based approaches for hit identification

    Dr Ronald Knegtel
    Vertex Pharmaceuticals (Europe) Limited, United Kingdom
    Title: Fragments of the imagination: de novo design of new kinase inhibitor scaffolds

    Dr Elisabetta Chiarparin
    Astex Pharmaceuticals, Cambridge Science Park, Milton Road, Cambridge, UK
    Title: Fragment screening: an Astex perspective

    Dr Carles Galdeano-Cantador
    Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, UK
    Title: Structure-based design and optimization of small-molecule disruptors at the pVHL:HIF-1alpha interface

    Dr Richard Lonsdale
    School of Chemistry, University of Bristol, UK
    Title: Reactivity and selectivity of Cytochrome P450 enzymes from QM/MM modelling

  • Posters Presented at Drug Design 2013

    (Presenters in Bold)

    Effect of molecular crowding on the structure and dynamics of human holotransferrin investigated using Fourier transform infrared spectroscopy

    Sherif Abbas 1, Feride Severcan 1, Parvez I. Haris 2

    1 Biology Department, Middle East Technical University, Ankara- Turkey, 2 School of Allied Health Sciences, De Montfort University, The Gateway, Leicester, UK

    Ligand-Based Pharmacophore Guided Design of Farnesyltransfersase (FTase) Inhibitors as Anticancer Candidates

    Qosay A. Al-Balas 1 , Haneen A. Amawi 1 , Mohammad A. Hassan 1 , Amjad M. Qandil 1, Ammar M. Almaaytah 2 and Nizar M. Mhaidat 3.

    1 Department of Medicinal Chemistry and Pharmacognosy, Faculty of Pharmacy, Jordan University of Science and Technology, P.O. Box 3030, Irbid 22110, Jordan, 2 Department of Pharmaceutical Technology, Faculty of Pharmacy, Jordan University of Science and Technology, P.O. Box 3030, Irbid 22110, Jordan, 3 Department of Clinical Pharmacy, Faculty of Pharmacy, Jordan University of Science and Technology, P.O. Box 3030, Irbid 22110, Jordan

    Virtual screening studies on West Nile Virus NS3 and NS5

    Samia Ali and Andrea Brancale

    Welsh School of Pharmacy, Cardiff University, Cardiff, UK

    Pharmacophore-based discovery of small-molecule inhibitors of protein-protein interactions between Axin2-GSK3β

    Jiwon Choi,1 Nam Hee Kim,2 Hyun Sil Kim,2 Jong In Yook2 and Kyoung Tai No,1,3

    1Bioinformatics & Molecular Design Research Center (BMDRC), 120-749, Seoul, Korea, 2Department of Oral Pathology, Oral Cancer Research Institute, College of Dentistry Yonsei University, Seoul, 120-752, Korea, 3Department of Biotechnology, Yonsei University, Seoul, 120-749, Korea

    Design and Synthesis of Novel P450 Inhibitors for the Treatment of Tuberculosis

    Hend A.A. Abd El-Wahab a,b, Mandy Yu a, Najmiah Albadri a, Ahmed S. Aboraia b, Hamdy M. Abdel-Rahman b, Mahmoud A. El-Gendy b, Claire Simons a

    aDepartment of Medicinal Chemistry School of Pharmacy and Pharmaceutical Sciences, Cardiff University, UK; bDepartment of Medicinal Chemistry, Faculty of Pharmacy, Assuit University, Egypt.

    Insights into the antibody-antigen recognition: computational analysis of monoclonal anti-CFC antibodies to identify epitope residues

    G. Focà 2 , L. Calvanese 2,3, A. Focà 2, L. Falcigno 2,3, A. Sandomenico 1,3 and M. Ruvo 1,3

    1. CNR, Institute of Biostructure and Bioimaging, Via Mezzocannone 16, 80134 Naples, Italy , 2. University of Naples Federico II, Department of Pharmacy, Via Mezzocannone 16, 80134 Naples, Italy, 3. CIRPeB, University of Naples Federico II, Via Mezzocannone 16, 80134 Naples, Italy

    Study of the Interactions of Fluorescent Benzazole-Derived Tröger’s Bases with B-DNA by Docking and Molecular Dynamics

    Fábio dos Santos Grasel , Tiago de Oliveira Espinosa, Paulo Augusto Netz

    Laboratório de Química Teórica e Computacional - IQ/UFRGS. Av. Bento Gonçalves, 9500. Bairro Agronomia. CEP 91501-970, Porto Alegre - RS, Brazil

    Enzyme structural effects on Flavin Adenine Dinucleotide conformation

    Gopi Kuppuraj and Kei Yura

    Centre for Informational Biology, Graduate School of Humanities and Sciences, Ochanomizu University, Tokyo 112-0086, Japan

    Circular Dichroism Study of BSA-Gold Nanorod Complex as a Model for Drug -Nano carrier Systems

    Tahereh Tohidi Moghadam 1, Bijan Ranjbar 1,2

    1 Assistant Professor, Department of Nanobiotechnology, Tarbiat Modares University, Tehran, Iran, 2 Professor, Department of Biophysics, Tarbiat Modares University, Tehran, Iran

    The discovery of small molecule histone demethylase inhibitors using biochemical fragment screening and HTS

    N Yi Mok , Katherine Boxall, Fiona Jeganathan, Vassilios Bavetsias, Rosemary Burke, Rob van Montfort, Julian Blagg

    Cancer Research UK Cancer Therapeutics Unit, Division of Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, Belmont, London, SM2 5NG, UK

    Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme using Virtual Screening and a 3D-Pharmacophore-Based Approach

    Diana C. Rostirolla 1 ,Ivani Pauli 2, Ricardo N. dos Santos 2, Leonardo K. Martinelli 1, Rodrigo G. Ducati 1, Luís F. S. M. Timmers 3, Luiz A. Basso 1, Diógenes S. Santos 1, Rafael V. C. Guido 2, Adriano D. Andricopulo 2, Osmar Norberto de Souza 3*

    1 Centro de Pesquisas em Biologia Molecular e Funcional - CPBMF, Instituto Nacional de Ciência e Tecnologia em Tuberculose - INCT-TB, PUCRS, Brazil, 2Laboratório de Química Medicinal e Computacional - LQMC, Instituto de Física de São Carlos – IFSC-USP, Brazil, 3Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas - LABIO, Faculdade de Informática, PUCRS, Brazil

    Comparative SAR analysis of benzodiazepine derivatives of different biological activities

    Anna W Sobanska, Piotr Wlodno, Elzbieta Brzezinska

    Department of Analytical Chemistry , Medical University of Lodz , Ul. Muszynskiego 1 , 90-151 Lodz, Poland

    4D-QSAR of a set of novel β-N-biaryl ether sulfonamide-based hydroxamates for MMP9-inhibition

    Kely Medeiros Turra 1 *, Kerly Fernanda Mesquita Pasqualoto 2, Diogo Pineda Rivelli 1, Silvia Berlanga de Moraes Barros 1

    1Laboratory of Pathology, Department of Clinical Chemistry and Toxicology, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Prof. Lineu Prestes, 580 - São Paulo, SP - 05508-000, Brazil, 2Laboratory of Biochemistry and Biophysics, Butantan Institute, Av. Vital Brazil, 1500 - São Paulo, SP - 05503-900, Brazil

    Evaluating molecular dynamics simulation for predicting binding affinity changes upon single point mutation: a case study on non-nucleoside HCV NS5B inhibitors

    Tanaporn Uengwetwanit and Wolfgang Sippl

    Department of Pharmaceutical Chemistry, Martin-Luther-University Halle-Wittenberg, 06120, Halle (Saale), Germany

    Shining a Light on the Life Sciences

    Jitka Waterman, Alexandre Dias, Claire Pizzey, Elizabeth Shotton

    Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK

  • Organisations represented at Drug Design 2013

    The following organisations were represented at the conference.

    • AstraZeneca, UK
    • F. Hoffmann-La Roche Ltd, Switzerland
    • Ajinomoto Co, Inc, Japan
    • King Faisal University, KSA
    • Japan Tobacco Inc, Japan
    • Novartis, Singapore
    • University of Florence, Italy
    • Mochida Pharmaceutical Co LTD, Japan
    • University of Copenhagen, Denmark
    • eTherapeutics, UK
    • Dainippon Sumitomo Pharma CO, LTD, Japan
    • InhibOx Ltd, UK
    • The University of Tokyo, Japan
    • Freie Universitat Berlin, Germany
    • University of Oxford, UK
    • Sanofi-Aventis Deutschland GmbH, Germany
    • University of Bologna, Italy
    • Vernalis, UK
    • University of Manchester, UK
    • Center for Bioinformatics (ZBH), Germany
    • Philipps-University Marburg, Germany
    • University of Surrey, UK
    • University of Bristol, UK
    • CNRS - Université Nice Sophia Antipolis, France
    • Vertex Pharmaceuticals (Europe) Limited, UK
    • Astex Pharmaceuticals, UK
    • University of Dundee, UK
    • Diamond Light Source Ltd, UK
    • Martin-Luther-University Halle-Wittenberg, Germany
    • Ochanomizu University, Japan
    • Laboratório de Química Teórica e Computacional - IQ/UFRGS, Brazil
    • Medical University of Lodz, Poland
    • University of São Paulo, Brazil
    • Instituto Nacional de Ciência e Tecnologia em Tuberculose, Brazil
    • University of Naples Federico II, Italy
    • Jordan University of Science and Technology, Jordan
    • The Institute of Cancer Research, UK
    • De Montfort University, UK
    • Shamrock Structures LLC, USA


  • Exhibitor

    Shamrock Structures is a drug discovery services and product development company. We provide discovery services in structural biology, medicinal chemistry and biological screening with the goal of accelerating the identification of novel lead compounds.

    Our structural biology team conducts research projects in protein target crystallography, synchrotron x-ray data collection and protein structure determination and refinement.

    Our medicinal chemistry team connects with structural biology with programs in fragment-based and structure-based lead discovery. Our capabilities also include biological screening in oncology.

  • TBA