Drug Design 2013

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

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• Drug Design 2013
• Distinguished Speakers
• Posters
• Who Attended Drug Design 2013
• Exhibitor
• Drug Design 2013 Photos

• 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
  InhibOx
  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