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Accelerating developments in molecular biology and pharmacology and in chemical and computing technologies are allowing for increasingly efficient production of novel therapeutics. Given the current market for new drugs, this is a trend that needs to continue.

After the success of our 2002 conference, SMi is keen to once again provide the industry with an opportunity to hear about the latest discoveries and developments in drug design technologies and techniques. The conference will include a look at the developments in fragment-based approaches, advances in computational technologies and their implementation, virtual screening, the impact of pharmacogenomics, quality library design, improved ADMET prediction, and hit characterisation, as well as the increasingly multidisciplinary nature of drug design programmes.

You will be given the chance to meet with your peers and exchange ideas that will help carry drug design into the future.

Benefits of Attending
· MEET KEY EXPERTS at the cutting edge of new techniques for optimising the drug design process
· DE NOVO DESIGN: keep up to date with the developments
· COMPUTATIONAL TECHNIQUES: familiarise yourself with novel computational solutions to drug design
· EXPLOITING PROTEIN STRUCTURES: learn how to make good use of available structural information
· FOCUSED LIBRARIES: maximise the efficiency of identifying quality leads
· INTEGRATED PROCESSES FOR DRUG DESIGN: discover how to use different methods to deliver the best results

A unique opportunity to learn from leading industry experts including:
· Dr Alex Breeze, Head, Protein NMR, Structural Biology Group, AstraZeneca
· Dr Serge Halazy, Worldwide Head of Chemistry, Serono
· Dr Vincent Mikol, Head, Structural Biology & Molecular Modelling, Aventis
· Dr Jonathan Mason, Group Director, Molecular Informatics, Structure & Design, Pfizer
· Dr Philip Dean, Chief Scientific Officer & Dr David Manallack, Head, Applied Design, De Novo Pharmaceuticals
· Dr Harren Jhoti, Chief Scientific Officer & Dr Chris Murray, Director. Computational Chemistry & Bioinformatics, Astex Technology
· Dr Donovan Chin, Senior Scientist, Biogen
· Dr Siegfried Reich, Vice President & Head, Viral & Ophthalmic Diseases Zone, Pfizer
· Dr Daniel Wyss, Associate Director, Macromolecular NMR, Structural Chemistry, Schering-Plough
· Dr Bernd Kuhn, Scientist, Molecular Design, Hoffman-La Roche
· Dr Daniel Robertson, Research Scientist, Eli Lilly

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Dr Philip Dean

Dr Philip Dean, Chief Scientific Officer, De Novo Pharmaceuticals

9:10 ADVANCES IN 3D STRUCTURE FOR DRUG DESIGN

Dr Vincent Mikol

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

  • Advances in 3D structure determination technologies
  • Role of structural data in drug discovery
  • Multiparametric optimization will be exemplified by in-house programmes
  • Has 3D-based virtual screening delivered on its promise?
  • 9:40 HIGH-THROUGHPUT CONFORMATIONAL SEARCH

    Dr Steve Maginn

    Dr Steve Maginn, Director, Scientific Services, Chemical Computing Group

  • Requirements for efficiently screening databases containing large numbers of compounds
  • A new, fragment-based method for efficiently generating low energy conformers for compounds in such databases
  • Applications in pharmacophore refinement and searching
  • Implementation within the Molecular Operating Environment (MOE)
  • 10:20 STRUCTURE-DRIVEN LEAD DISCOVERY AND OPTIMISATION

    Dr Jeff Blaney

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

  • High-throughput virtual screening for lead discovery
  • Advanced binding free energy calculations
  • High-throughput co-crystallization for lead discovery and optimisation
  • SGX drug discovery strategy
  • Structure-driven selectivity design, not just affinity
  • 11:00 Morning Coffee

    11:20 FOCUSED LIBRARIES FOR TARGET FAMILIES

    Dr Roger Crossley

    Dr Roger Crossley, Director, New Product Development, BioFocus

  • The economics of lead finding and the efficiency of focused libraries
  • Combining SAR and sequence and structural information to gain an in-depth appreciation of a target family
  • Clustering of receptors based on sequence and SAR and using this in library design
  • How drugs classify receptors
  • Designing both affinity and selectivity into libraries
  • Examples from kinase and GPCR-directed libraries
  • 12:00 VIRTUAL SCREENING AND DE NOVO DESIGN

    Dr Bernd Kuhn

    Dr Bernd Kuhn, Scientist, Molecular Design, Hoffman-La Roche

  • Pros and cons of some current structure-based docking tools
  • Inclusion of pharmacophores in docking
  • Protein flexibility addressed by MM-PBSA
  • De novo design as a neglected technique
  • Examples of the usefulness of stucture based de novo design
  • Clustering structures generated by de novo design
  • 12:40 Networking Lunch

    13:50 Chairman's Opening Remarks

    Dr Bill Primrose

    Dr Bill Primrose, Director, Structural Biology, PanTherix

    14:00 REVOLUTIONARY NEW COMPUTATIONAL SCREENING TECHNIQUES

    Dr David Manallack

    Dr David Manallack, Head, Applied Design, De Novo Pharmaceuticals

  • Traditional pharmacophore models define the minimum requirements for activity but not necessarily for optimum conditions
  • Optimising molecular similarity within a set of ligands with respect to binding characteristics
  • Use of virtual site models in database searching
  • Bridging the gap between pharmacophore screening and HTP docking
  • Experimental validation of Quasi2
  • Designing active compounds ‘tailored’ to virtual site features
  • 14:40 COMBINING PHARMACOPHORE AND DE NOVO COMPOUND GENERATION FOR VIRTUAL SCREENING INTO ONE COMPUTATIONAL METHOD

    Dr Michael Thormann

    Dr Michael Thormann, Research Scientist, Computational Chemsitry, Morphochem

  • Natural ligands or xenobiotics are used to generate multiple pharmacophore and/or molecular shape models on the fly
  • Novel drug-like molecules are generated from a set of chemical reactions and starting materials using genetic algorithms
  • Each compound is probed, weighted and prioritised against the set multiple pharmacophores providing feedback to the genetic algorithm
  • Most promising 3D similar compounds are finally synthesised and tested
  • Biological feedback on the synthesised compounds allows selection of the best pharamcophores from the set and their refinement
  • 15:20 INTEGRATED VIRTUAL CHEMISTRY

    Dr Donovan Chin

    Dr Donovan Chin, Senior Scientist, Biogen

  • Flexible desktop-library design tools for chemists
  • High-throughput virtual screening using receptor docking, ligand shape and statistical methods
  • In-house filters and scoring functions to improve the accuracy of virtual screening
  • Custom desktop data analysis tools for leveraging virtual, assay and structural results
  • Application and impact of integrated virtual chemistry on Biogen’s small molecule projects during lead generation (affinity) and optimisation (ADME) phases
  • 16:00 Afternoon Tea

    16:20 INTEGRATED STRUCTURE-BASED DISCOVERY

    Dr Mohammad Afshar

    Dr Mohammad Afshar, Chief Executive Officer, Ariana Pharma

  • Design of lead-like screening and fragment libraries
  • High-throughput virtual screening of large compound libraries
  • Integrated cascade for hit identification and multi-objective lead optimisation
  • Integrated cascade that evolves novel hit/lead compounds based on fragments binding to the active site
  • Examples from RiboTargets drug discovery pipeline
  • 17:00 STRUCTURE-BASED AND INFORMATION-DRIVEN DRUG DISCOVERY

    Dr Daniel Robertson

    Dr Daniel Robertson, Research Scientist, Eli Lilly

  • Evaluating and selecting appropriate computational tools such as 3D conformer generators
  • Developing quality, high-throughput docking and scoring solutions and delivering to the bench
  • Combining known crystal structures and docking models to assist design of new entities
  • Integrating gene family and SAR information into a common interface/portal
  • Providing chemogenomics tools to allow the medicinal chemist to explore information in both bio- and chemo- informatics space
  • 17:40 Chairman's Closing Remarks, followed by a DRINKS RECEPTION in association with CHEMICAL COMPUTING GROUP

    8:30 Re-registration and Coffee

    9:00 Chairman's Opening Remarks

    Dr Harren Jhoti

    Dr Harren Jhoti, Chief Scientific Officer, Astex Technology

    9:10 TACKLING PRODUCTIVITY AND ATTRITION

    Dr Jonathan Mason

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

  • Drug-like chemistry space
  • Multiple 3D pharmacophore fingerprints
  • Biological fingerprints
  • HT structural biology
  • Desktop solutions
  • Applications: virtual screening, focused libraries, screening analysis
  • 9:40 PROTEIN NMR AND LIGAND SCREENING

    Dr Alex Breeze

    Dr Alex Breeze, Head, Protein NMR, Structural Biology Group, AstraZeneca

  • Screening or structure? A false dichotomy
  • Studying the interaction of ligand binding domains and drug scaffolds
  • Using NMR with X-ray crystallography and calorimetry to evaluate the binding of existing leads for lead optimisation
  • Computational chemistry and modelling for NMR-based lead generation
  • Leading horses to water: new challenges for medicinal chemists
  • Exploiting the versatility of NMR: experience in applying different NMR approaches
  • 10:20 STRUCTURE-BASED APPROACHES FOR LEAD DISCOVERY AND OPTIMISATION

    Dr Daniel Wyss

    Dr Daniel Wyss, Associate Director, Macromolecular NMR, Structural Chemistry, Schering-Plough

  • Structure-based NMR screening (SbN)
  • Structure-guided lead design based on SbN hits
  • New tools to determine structures of protein-ligand complexes using NMR data
  • Application of SbN for discovering lead inhibitors against viral enzymes of the hepatitis C virus (HCV)
  • Structure-guided lead optimisation of farnesyl protein transferase (FPT) inhibitors
  • 11:00 Morning Coffee

    11:20 NOVEL STRUCTURE-BASED LEAD GENERATION

    Dr Chris Murray

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

  • Protein kinases provide exciting opportunities for novel lead generation
  • High-throughput X-ray crystallography for fragment screening
  • Large-scale docking of fragment libraries
  • Structure-based lead optimisation of kinase inhibitors
  • Progress to date
  • 12:00 ILLUMINATING LIGAND-TARGET INTERACTION

    Dr Victor Matassa

    Dr Victor Matassa, Vice President, Research & Development, Graffinity Pharmaceuticals

  • SPR is a powerful and elegant method for monitoring ligand/macromolecule interactions
  • Immobilised small molecule libraries have been designed and produced
  • Weak interactions between a ligand and target can be monitored in a label-free fashion by SPR
  • Importance of fragment-based drug discovery
  • Enabling of fragment-based ligand discovery
  • Examples of novel hit generation
  • 12:40 Lunch

    13:40 CHEMICAL GENETICS: A MATTER OF FOCUS

    Dr Serge Halazy

    Dr Serge Halazy, Worldwide Head of Chemistry, Serono

  • From targets to drugs (reverse chemical genetics)
  • Chemical genetics as a powerful target validation tool
  • From therapeutically relevant proteins to druggable targets
  • From compounds to targets (forward chemical genetics)
  • From diseases to targets (human genetics)
  • 14:20 GENE TARGETING APPROACHES TO ANTI-CANCER DRUG DESIGN

    Dr Philip Howard

    Dr Philip Howard, Vice President, Research Chemistry, Spirogen

  • Introduction to sequence-selective minor grove DNA binding agents
  • Development of SP2001 a sequence selective anti-tumour agent
  • Applying combinatorial chemistry to sequence recognition
  • Early libraries
  • Second generation libraries
  • Future development of gene targeting
  • 15:00 CHALLENGES OF ENABLING A CELL-BASED APPROACH TO DRUG DISCOVERY

    Dr Jennifer Miller

    Dr Jennifer Miller, Director, Computer-Aided Drug Design, Signature BioScience

  • Benefits of human tissue for primary assays
  • Unique challenges of using clinical isolates: what are the trade offs?
  • Requires a tightly coupled integration of 6 disciplines (assay development, screening, synthesis, CADD, informatics, functional discovery)
  • Computational approaches to smarter, more efficient experiments
  • Strategies for coupling library design to data analysis
  • 15:40 Afternoon Tea

    16:00 VIRTUAL HUMANS FOR IMPROVED DESIGN AND OPTIMISATION OF DRUGS

    Dr David Leahy

    Dr David Leahy, Founder & Chief Scientific Officer, Cyprotex

  • The ‘virtual human’ is a collection of mathematical equations that model mammalian physiology that need to be provided in an accessible format for company-wide use
  • Increasing the throughput and reproducibility of ADME screens to drive simulations and build highly-predictive quantitative models
  • Shows levels of accuracy that surpass other existing methods of pharmacokinetic analysis
  • Potential improvements to productivity in drug development through the use of the ‘virtual human’ throughout the value chain
  • 16:40 UTILISATION OF STRUCTURE-BASED AND COMBINATORIAL METHODS IN DRUG DESIGN

    Dr Siegfried Reich

    Dr Siegfried Reich, Vice President & Head, Viral & Ophthalmic Diseases Zone, Pfizer

  • Leveraging SBDD and combichem technologies to drive projects
  • Towards therapies for age-related macular degeneration (AMD) and diabetic retinopathy (DR)
  • Potent inhibitors of VEGF-R2 kinase as antiangiogenics for the treatment of AMD
  • Potential therapy for the common cold
  • Inhibitors of the rhinovirus 3C protease as potent anti-rhinovirals
  • 17:20 Chairman's Closing Remarks and Close of Conference

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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:

    ‘A commitment to structured skills and knowledge enhancement for Personal or Professional competence’

    CPD is a common requirement of individual membership with professional bodies and Institutes. Increasingly, employers also expect their staff to undertake regular CPD activities.

    Undertaken over a period of time, CPD ensures that educational qualifications do not become obsolete, and allows for best practice and professional standards to be upheld.

    CPD can be undertaken through a variety of learning activities including instructor led training courses, seminars and conferences, e:learning modules or structured reading.

    CPD AND PROFESSIONAL INSTITUTES

    There are approximately 470 institutes in the UK across all industry sectors, with a collective membership of circa 4 million professionals, and they all expect their members to undertake CPD.

    For some institutes undertaking CPD is mandatory e.g. accountancy and law, and linked to a licence to practice, for others it’s obligatory. By ensuring that their members undertake CPD, the professional bodies seek to ensure that professional standards, legislative awareness and ethical practices are maintained.

    CPD Schemes often run over the period of a year and the institutes generally provide online tools for their members to record and reflect on their CPD activities.

    TYPICAL CPD SCHEMES AND RECORDING OF CPD (CPD points and hours)

    Professional bodies and Institutes CPD schemes are either structured as ‘Input’ or ‘Output’ based.

    ‘Input’ based schemes list a precise number of CPD hours that individuals must achieve within a given time period. These schemes can also use different ‘currencies’ such as points, merits, units or credits, where an individual must accumulate the number required. These currencies are usually based on time i.e. 1 CPD point = 1 hour of learning.

    ‘Output’ based schemes are learner centred. They require individuals to set learning goals that align to professional competencies, or personal development objectives. These schemes also list different ways to achieve the learning goals e.g. training courses, seminars or e:learning, which enables an individual to complete their CPD through their preferred mode of learning.

    The majority of Input and Output based schemes actively encourage individuals to seek appropriate CPD activities independently.

    As a formal provider of CPD certified activities, SMI Group can provide an indication of the learning benefit gained and the typical completion. However, it is ultimately the responsibility of the delegate to evaluate their learning, and record it correctly in line with their professional body’s or employers requirements.

    GLOBAL CPD

    Increasingly, international and emerging markets are ‘professionalising’ their workforces and looking to the UK to benchmark educational standards. The undertaking of CPD is now increasingly expected of any individual employed within today’s global marketplace.

    CPD Certificates

    We can provide a certificate for all our accredited events. To request a CPD certificate for a conference , workshop, master classes you have attended please email events@smi-online.co.uk

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