Drug Design 2014

3rd International Conference

Drug Design 2014

Drug Design 2014 will address the latest developments in computational and
experimental approaches to fragment- and ligand-based drug design
23-25 September, 2014, St Hilda's College, Oxford, UK
Twitter: @DrugsOxford, #drugsoxford

Welcome to Drug Design 2014

Drug Design 2014 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:-

> Computational chemistry/molecular modeling
> Fragment binding/selectivity
> Ligand design and binding
> Protein-protein/ligand interaction
> New screening technologies and their practical applications

Keynote Speakers


For regular updates follow the conference on Twitter (@DrugsOxford).

23rd September – Day 1

15.00: Professor Dr Iwan de Esch (Keynote Speaker)
Professor of Biocomputational Chemistry for Drug Innovation, Medicinal Chemistry Department, VU University Amsterdam, Amsterdam, The Netherlands
Development of potent Tbr-PDE inhibitors using fragment- and structure-based drug design approaches

16.00: Dr Andrew Westwell
Reader in Medicinal Chemistry, Cardiff School of Pharmacy and Pharmaceutical Sciences, Cardiff University, Cardiff, UK
Designing drugs to tackle unmet medical need in breast cancer

16.30: Refreshment break

17.00: Dr Asier Unciti-Broceta
IGMM Academic Fellow, Edinburgh Cancer Research UK Centre, MRC Institute of Genetics and Molecular Medicine, University of Edinburgh, UK
Design and development of chemotherapeutic prodrugs activated by palladium-functionalized implants
17.30:Dr Kunal Roy
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India
Exploring structural requirements of PET and SPECT imaging agents for the binding affinity against Aβ plaques in Alzheimer’s disease: A QSAR approach
18.00: Dr Denis Henrard
Senior Advisor Biotech, University Joseph Fourier, Grenoble, France
An In Ovo model for the early evaluation of drug leads
18.30: Close of Day 1
24th September – Day 2

8.55: Welcome

9.00: Professor Val Gillet (Keynote Speaker)
Professor of Chemoinformatics and Head of School, University of Sheffield, UK
Development and application of chemoinformatics techniques in the design of novel bioactive compounds (Provisional title)

10.00: Dr David Evans
Eli Lilly
Phenotypic screening design  and deconvolution – large scale target prediction models, and target druggability assessment

10.30: Refreshment break

11.00: Dr Jon Elkins
Structural Genomics Consortium, University of Oxford, Roosevelt Drive, Headington, Oxford, UK
Chemogenomics, kinases and finding new purposes for existing inhibitors

11.30: Dr Andreas Bender
Lecturer for Molecular Informatics, Unilever Centre, Cambridge University, UK
Integrating Chemical and Biological Data Using Computational Methods: From Ligand Design to Mode-of-Action Analysis

12.00: Dr Simone Fulle
Group Leader, BioMed X Innovation Center, Heidelberg, Germany
Are there (yet) untapped protein kinases for drug development? – a druggability assessment of ATP-binding sites

12.30: Dr Paul Finn
CEO, InhibOx Ltd, Oxford, UK, and Professorial Research Fellow, University of Buckingham, UK
Predicting kinase selectivity by a novel combinatorial clustering method

13.00: Lunch

14.00: Dr Colin Groom
Executive Director, The Cambridge Crystallographic Data Centre (CCDC), Union Road, Cambridge, UK
Drug Discovery and Development by Design:  Using the Knowledge from Every Organic Crystal Structure Ever Published

14.30: Dr Alberto Marina
Unidad de Cristalografía de Macromoléculas, Instituto de Biomedicina de Valencia (CSIC), Valencia, Spain
Structure and Fragment Based Drug Design for Two-component Systems

15.00: Professor Rebecca Wade
Professor at Zentrum für Molekulare Biologie (ZMBH), and Group Leader, Molecular and Cellular Modeling Group, HITS, DKFZ-ZMBH Alliance and Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Germany
Modelling of protein-ligand interactions (Provisional title)

15.30: Refreshment break

16.30: Professor Roger Griffin
Professor of Medicinal Chemistry, Newcastle Cancer Centre, Northern Institute for Cancer Research, School of Chemistry, Newcastle University, Newcastle upon Tyne, UK
Anticancer Drug Discovery. Inhibitors of PARP1, DNA-PK and Mdm2-p53 Interactions Discovered Through Academia/Industry Collaboration

17.30: Close of Day 2

25th September – Day 3

8.55: Welcome

9.00: Professor Kemal YELEKÇİ 
Faculty of Engineering and Natural Sciences, Department of Bioinformatics and Genetics, Kadir Has University, Istanbul, Turkey
De Novo Design of Potent and Selective Neuronal Nitric Oxide Synthase (nNOS) Inhibitors by a Fragment-Based Approach
Senior Scientist, Cancer Research UK (CRUK) Beatson Institute, Drug Discovery Programme, Glasgow, UK
Expanding the scope of fragment screening libraries: Thinking in 3D
Reader in Pharmacy, Aston Research Centre for Healthy Ageing (ARCHA), Faculty of Life and Health Sciences, Aston University, UK
Immunoinformatics: Discovering novel whole protein antigens as candidate vaccines (Provisional title)
10.30: Refreshment break

Associate Professor of Organic Chemistry and Fellow of St Hugh’s College, Department of Chemistry, University of Oxford, Oxford, UK
Developing inhibitors of the CREBBP bromodomain-acetyl-lysine interaction

11.30: Dr Mike Mazanetz, FRSC
Group Leader, Computational Chemistry, Evotec, UK
Characterising binding site water molecules using 3D-RISM, MD and FMO QM methods for rational drug design
12.00: Dr Rob van Montfort
Team Leader Hit Discovery and Structural Design, Sections of Cancer Therapeutics and Structural Biology, The Institute of Cancer Research, Sutton, UK
Discovery of potent and selective inhibitors of monopolar spindle 1 (MPS1) kinase
12.30: Dr Sharmistha Dey
Assistant Professor, Department of Biophysics, All India Institute of Medical Sciences, New Delhi- 110029, INDIA
Design and synthesis of specific peptide against p38a MAPK at allosteric site: a therapeutic modality for HNSCC
13.00: Lunch and close of conference



A Novel Approach to Improve Enoyl Acyl Carrier Protein Reductases Virtual Screens

Mohammad A Ghattas, Ramez Mansour, Noor Atatreh

College of Pharmacy, Al Ain University of Science and Technology, Al Ain, UAE, 64141


Rational Drug Design of Novel anti-Influenza inhibitors based on Fragment Orbital Method and MD Simulations

Erika Ishitsubo1, Takumi Hosozawa1, Manabu Igarashi2, Hiromasa Yokoe3, Masayoshi Tubuki3, Hiroaki Tokiwa1,4,*

1Department of Chemistry, Rikkyo University, Tokyo, Japan

2Research Center for Zoonosis Control, Hokkaido University, Sapporo, Japan

3Institute of Medicinal Chemistry, Hoshi University, Tokyo, Japan

4Research Center for Smart Molecules, Rikkyo University, Tokyo, Japan


A QSAR study and molecular design of a series of 2-(4’-aminophenyl) benzothiazole as potent antimicrobial and anticancer agents

Sushil Kumar Singh1, Meenakshi Singh1, Gopal Nath2

Department of Pharmaceutics, Indian Institute of Technology (BHU), Varanasi-221005, U.P., India

2  Department of Microbiology, Institute of Medical Sciences, Banaras Hindu University (BHU), Varanasi-221005, U.P., India


Drug Design 2014 Sponsors


Labtech International was founded in January 1993 as a specialist supplier and service provider for innovative scientific equipment and consumables. Labtech not only provides state of the art tools to life sciences, but also provides high level application, service and calibration support to all of our customers in the laboratory.  Labtech is proud to represent the SensiQ Technologies range in the UK.

SensiQ Technologies are based in Oklahoma USA. They have developed a range of Surface Plasmon Resonance (SPR) systems, used for label-free, real-time biomolecular interaction analysis. Recent innovations in their patented dynamic injection methodology have led to the development of OneStep®. OneStep® is an exciting new technique whereby a high resolution dose response of analyte is produced from a single top concentration, by dispersion within the microfluidics. The system uses Taylor dispersion modelling to allow accurate affinity measurements (KD) to be derived from each analyte injection. Reliable kinetic data can be produced from extremely low affinity interactions, while at the same time the superior resolution achieved through OneStep® dispersion allows more precise measurement for fast on-rates. This technique also provides analyte diffusion coefficients and can be used to assess whether the analyte is heterogeneous or aggregated – valuable information in biophysical analyses. OneStep® is only available on the SensiQ Pioneer series of instruments.

Labtech is pleased to attend Drug Design 2014 for the introduction of a new release from SensiQ Technologies in the Pioneer Fragment Edition (FE). The Pioneer FE is particularly well suited to the challenges presented in fragment-based drug discovery. It has been shown that OneStep® can be used to determine KD from primary screens alone without the need for secondary screening before actives are selected for further characterisation. New features of the Pioneer FE are enhanced throughput, sensitivity and actives selection software.

    • Register 4-for-3: 10 September 2014
    • Registration Deadline: 22 September 2014
    • Industry: CSOs, Reseach Directors, Team Leaders, Senior and Junior Researchers
    • Academia: Laboratory Heads/Professors, Postdoctoral Scientists, Advanced Graduate Research Students
  • Dr Paul Finn
    CEO, InhibOx Ltd, and Professorial Research Fellow, University of Buckingham, UK

    Dr Angelo Pugliese
    Senior Scientist, Cancer Research UK (CRUK) Beatson Institute, Drug Discovery Programme, Glasgow, UK

    Dr Andreas Bender
    Lecturer for Molecular Informatics, Unilever Centre, Cambridge University, UK

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