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SMi's Advances & Progress in Drug Design is now in it's 10th year.

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2004 Past Event Details:


Following the ongoing success of our previous Drug Design events, SMi is pleased to announce its 3rd Annual Conference on the 23rd & 24th February 2004.

SMi have received ongoing feedback over the last 2 years from those at the very forefront of this challenging field which enables us to bring this event up to date to keep on the cutting edge of drug design developments.

Recent advances in drug design, including computational chemistry, combinatorial chemistry and molecular modelling, may have the potential to overcome the shortcomings of conventional approaches and revolutionise drug design methodologies. Indeed, there has already been considerable improvement in increasing drug potency and specificity, with huge commercial impact world-wide.

At this key stage in the revolution of the drug design industry, SMi have recognised the need to evaluate these advances to provide a stepping stone for further developments. The Conference aims to include presentations on the latest developments in protein drug design and dealing with flexible structures, fragment-based drug design, integrative processes for drug design and the latest update on computational and combinatorial techniques, as well as looking at how drug design fits into the drug discovery process.

A unique opportunity to learn from leading industry experts including:
· Dr Alexander Alex, Head of Computational Chemistry, Pfizer
· Dr Pieter Stouten, Senior Research Advisor & Head, Computational Sciences, Pharmacia Italia, Pfizer Group
· Dr Richard Lewis, Head, European Computer-Aided Drug Design, Eli Lilly
· Dr Steven Muchmore, Group Leader, Abbott Laboratories
· Dr Jonathan Mason, Group Director, Molecular Informatics, Structure & Design, Pfizer
· Dr Andrew Davis, Associate Director, Physical & Metabolic Science, Senior Principal Scientist, AstraZeneca
· Dr Wolfgang Sauer, Head, Computational Chemistry, Serono
· Dr Jeff Blaney, Vice President, Computational Chemistry, Structural GenomiX
· Dr Keith Wilson, Vice President, Structural Chemistry & Business Development, Syrrx

BENEFITS OF ATTENDING:
· FUNDAMENTAL ISSUES IN DESIGN: Explore the key issues, trends and technologies in drug design
· VIRTUAL SCREENING: Discover how new in silico techniques are helping to meet the needs of a lead- hungry industry
· STRUCTURE-BASED DRUG DESIGN: Examine how the cutting edge techniques are being used to enhance drug discovery
· EXPLOITING PROTEIN STRUCTURES: Learn how to make good use of all available structural information
· INTEGRATED DESIGN: Assess how the various processes in drug design are being integrated to increase efficiency
· NETWORK WITH KEY EXPERTS: Discuss and exchange ideas with leaders in the field

"A very interesting conference that not only had good speakers, but was also a forum for fruitful discussions"
Attendee, Roche, Drug Design Conference, 2003

Conference programme

8:30 Registration and Coffee

9:00 Chairman's Opening Remarks

Dr Harren Jhoti

Dr Harren Jhoti, Chief Scientific Officer, Astex Technology

9:10 FUNDAMENTAL ISSUES IN DRUG DESIGN

  • The number of drug targets continues to increase: identifying which are the most promising
  • Meeting all the requirements of a successful drug: a difficult task
  • The need to reduce the rate of failure, particularly at the clinical stages
  • The move towards an integrated approach to drug design
  • What are the future prospects for drug design?
  • Dr Alexander Alex

    Dr Alexander Alex, Head, Computational Chemistry , Pfizer

    Dr Jonathan Mason

    Dr Jonathan Mason, Group Director, Molecular Informatics, Structure & Design, Pfizer

    9:40 DECISION SUPPORT FOR DRUG DESIGN

    Dr John Overington

    Dr John Overington, Senior Vice President, Drug Discovery, Inpharmatica

  • The need for good decisions: the cost of bad ones
  • Learning from the history of drug discovery
  • What makes a good target?
  • What makes a good lead?
  • Datamining the pharmaceutical industries experience of medicinal chemistry
  • What is the role of protein structure?
  • 10:20 ‘RATIONAL’ DRUG DESIGN - REALITY OR SCIENCE FICTION?

    Dr Wolfgang Sauer

    Dr Wolfgang Sauer, Head, Computational Chemistry, Serono

  • Medicinal chemistry programmes start with target selection
  • Computationally-driven lead discovery: what matters most?
  • Are virtual drugs better than real ones?
  • Just good or good enough?
  • Getting the balance right
  • 11:00 Morning Coffee

    11:40 STRUCTURE-BASED SCREENING IN LEAD DISCOVERY

    Dr Rick Artis

    Dr Rick Artis, Senior Director, Informatics, Plexxikon

  • Large capacity co-crystallography
  • Optimising scaffold discovery for chemistry
  • Structure-based library design with optimal scaffolds
  • Structure-based optimisation of PK
  • In vivo studies with scaffold-based leads
  • 12:20 ACCELERATING THE PROCESS FROM IN SILICO IDEAS TOWARDS LEAD MOLECULES

    Dr Lutz Weber

    Dr Lutz Weber, Chief Executive Officer, Morphochem

  • Overview: the number of promising in silico screening methods has increased significantly
  • The efficiency and proof of an in silico screening method from real compounds tested in biology
  • The transition from in silico to wet chemistry: what is critical?
  • The ‘fuel’ of in silico screening: chemical spaces that are available or can be synthesised
  • The implementation of a seamless and efficient idea to compound process
  • 13:00 Networking Lunch

    14:20 AUTOMATED DE NOVO DESIGN

    Dr Philip Dean

    Dr Philip Dean, Chief Scientific Officer, De Novo Pharmaceuticals

  • SkelGen: a universal engine for de novo chemical structure generation
  • Strategies and constraints for de novo design
  • De novo structure-based design
  • De novo ligand-based design
  • De novo chemotype switching and synthetic sense
  • 15:00 NOVEL STRUCTURE-BASED LEAD GENERATION

    Dr Chris Murray

    Dr Chris Murray, Director, Computational Chemistry & Informatics, Astex Technology

  • High-throughput x-ray crystallography for fragment screening
  • Choosing the right fragments to screen
  • Large-scale docking of fragment libraries
  • Progress to date
  • 15:40 Afternoon Tea

    16:00 APPLICATION OF LIGAND DOCKING PROGRAMS IN DRUG DISCOVERY

    Dr Pieter Stouten

    Dr Pieter Stouten, Senior Research Advisor & Head, Computational Sciences, Nerviano Medical Science

  • Evaluation and side-by-side comparison of 6 commercial programs: FlexX, GOLD, ICM, LigandFit, NWU-Dock and QXP
  • RMS deviations from the crystal structure, not a good measure of docking quality
  • To improve pose prediction: focus on scoring functions rather than search algorithms
  • Protein flexibility and water molecules are important
  • Targeting protein-protein interactions by combining virtual and biophysical screening
  • 16:40 SUCCESSFUL LIGAND DOCKING RELIES ON KNOWLEDGE OF THE BINDING SITE

    Dr Scott Kahn

    Dr Scott Kahn, Chief Scientific Officer, Accelrys

  • Binding site shape and volume determine the extent of the docking search problem
  • Why do we need control ligands and what do they predict?
  • How do you pull out the right poses with the right scoring function
  • The trade off between accuracy and time
  • The false positive problem
  • 17:20 EVALUATING SCORING FUNCTIONS WITH FRED

    Dr Mark McGann

    Dr Mark McGann, Principal Developer, Docking Software, OpenEye Scientific Software

  • Physics base scoring functions : PB, MMFF
  • Heuristic scoring functions : Chemscore, ScreenScore, PLP
  • Smooth scoring functions based on gaussian functions
  • 18:00 Chairman’s Closing Remarks and Close of Day One

    18:10 DRINKS RECEPTION: In association with Chemical Computing Group

    8:30 Re-registration and Coffee

    9:00 Chairman's Opening Remarks

    Dr Vincent Mikol

    Dr Vincent Mikol, Head, Structural Biology & Molecular Modelling, Aventis

    9:10 DOES VIRTUAL SCREENING ACTUALLY WORK?

    Dr Steven Muchmore

    Dr Steven Muchmore, Group Leader, Abbott Laboratories

  • Is the virtual screening experiment properly validated?
  • Do we get the results due to the program working as we hope?
  • Why are there so few validated results published?
  • 9:40 FAST(TM) STRUCTURE-DRIVEN LEAD DISCOVERY AND OPTIMIZATION

    Dr Jeff Blaney

    Dr Jeff Blaney, Vice President, Computational Chemistry, Structural GenomiX
    View Bio

  • Gene to protein technology platform
  • Kinase structure pipeline
  • Parallel lead generation and optimisation
  • Structure-biased library design
  • Designing for selectivity, not just affinity
  • 10:20 HOW TO HIT A MOVING TARGET

    Dr Ronald Knegtel

    Dr Ronald Knegtel, Group Leader, Molecular Modelling, Vertex

  • Kinases as targets for structure-based drug design
  • Virtual screening for P38 kinase inhibitors
  • Conformational flexibility and the discovery of selective P38 kinase inhibitors
  • Conformational flexibility in Aurora kinase
  • The use of non-classical hydrogen bonds in designing kinase inhibitors
  • 11:00 Morning Coffee

    11:40 PHARMACOPHORE DOCKING

    Mike Milburn

    Mike Milburn, Senior Vice President , Research, Plexxikon

  • Protein-ligand docking using MOE
  • Requirements to increase the speed and efficiency of ligand docking
  • Use of matching pharmacophore features on the ligand and in the receptor site
  • MOE as a development environment for this new tool
  • 12:20 STRUCTURE BASED-DRUG DESIGN OF DPP4 INHIBITORS

    Dr Keith Wilson

    Dr Keith Wilson, Vice President, Structural Chemistry & Business Development, Syrrx

  • Target selection and drug discovery strategy
  • Proven high-throughput crystallisation technology
  • Atomic structures of DPP4 and DPP4 family members
  • X-ray crystallography for lead optimisation
  • Fragment based design
  • Future prospects
  • 13:00 Networking Lunch

    14:20 APPLICATION AND LIMITATIONS OF X-RAY CRYSTALLOGRAPHIC DATA IN STRUCTURE-BASED LIGAND AND DRUG DESIGN

    Dr Andrew Davis

    Dr Andrew Davis, Associate Director, Physical & Metabolic Science, Senior Principal Scientist, AstraZeneca

  • Case studies of successful, yet to be successful and not so successful structure-based drug design projects
  • Uncertainties in x-ray crystallographic models and the impact on structure-based design
  • Uncertainties and opportunities caused by flexibility of proteins
  • The complementarity of high-throughput screening and structure-based design
  • 15:00 STRUCTURE-BASED DESIGN CONUNDRUMS

    Dr Alan Katz

    Dr Alan Katz, Principal Research Scientist, Computational Chemistry, Wyeth

  • Native x-ray structures where complexes are difficult to obtain
  • Using NMR, fluorescence, point mutations and other methods to provide clues
  • Evaluation of multiple docking strategies
  • Application to several therapeutic areas
  • 15:40 Afternoon Tea

    16:00 AUTOMATED ITERATIVE DESIGN

    Dr Richard Lewis

    Dr Richard Lewis, Head, European Computer-Aided Drug Design, Eli Lilly

  • Combining de novo design, QSAR and medicinal chemistry
  • Translating established powerful models into novel chemical structures
  • How can we make all our models generally more interpretable and useful to the bench chemist?
  • What are the issues involved in extrapolating outside the training set?
  • How do we try to keep the proposed structures chemically sensible?
  • 16:40 TOWARDS ACCURATE PREDICTION OF KEY ADMET PROPERTIES

    Dr David Clark

    Dr David Clark, Director, Computer-Aided Drug Design & Knowledge Management, Argenta Discovery

  • The rise of early ADMET in drug discovery
  • Progress in developing in silico models for key ADMET properties
  • Examples of the application of models in drug discovery
  • Current obstacles to better predictions
  • Future directions
  • 17:20 FINDING CANCER GROWTH INHIBITORS USING THE INTERNET

    Keith Davies

    Keith Davies, Scientific Director, Find-a-Drug

  • Automated Docking
  • Data Analysis
  • Pharmacophores
  • 18:00 Chairman's Closing Remarks and Close of Conference

    +

    Workshops

    High-Throughput Molecular Docking
    Workshop

    High-Throughput Molecular Docking

    The Hatton, at etc. venues
    25th February 2004
    London, United Kingdom

    The Hatton, at etc. venues

    51/53 Hatton Garden
    London EC1N 8HN
    United Kingdom

    The Hatton, at etc. venues

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    WHAT IS CPD?

    CPD stands for Continuing Professional Development’. It is essentially a philosophy, which maintains that in order to be effective, learning should be organised and structured. The most common definition is:

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