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SMi is proud to present its historic 10th annual Advances & Progress in Drug Design conference, due to take place in London on Monday 21st & Tuesday 22nd February 2011.

 
About the conference

Drugs have traditionally been discovered by synthesising compounds in a time-consuming multi-step processes against a multitude of in vitro / in vivo biological screens and further investigating the promising candidates for their pharmacokinetic (PK) properties, metabolism and potential toxicity.

Such a development process has resulted in high attrition rates with failures attributed to poor PK, efficacy, toxicity, adverse effects and various other factors.

Drug discovery and design today has been revolutionised by an explosion of biophyiscal, genomic, proteomic, process, in silico tools, structural information and fragment-based methods which have aided the development of drugs against hundreds of new targets and provided countless opportunities for future drug lead discovery and development.

SMi's 10th annual conference on Advances & Progress in Drug Design will address the latest developments in this rapidly evolving field and look beyond to the next generation of tools, methods and technologies to aid rational drug design.

This conference will build upon a strong scientific reputation, featuring key leaders in the field of drug design delivering case study focused presentations with a practical theme enabling you to learn from the best.
 

The conference will address:

  • Taking advantage of all the tools available to aid rational drug design - Identify the challenges, opportunities and learning from important lessons in the use of structure- and fragment- based drug design on various targets
  • Lead generation perspectives and reducing compound attrition rates - Learn how pharma is using fragment-based methods and molecular drug design, and how you can shorten the time to a successful hit-to-lead campaign
  • The role of waters in design - When to target water, novel in silico tools for predicting small molecule binding affinities and case studies addressing how best to utilise this information in design
  • Fragment-based drug design - Does it deliver higher quality leads, identification and evaluation of the best performing fragment-specific docking and scoring protocols, progressing hits in the absence of crystal structures, and much more
  • Looking towards the future - Novel methods to exploit available information,  quantifying the role of computational chemistry expertise and how to effectively convey components of that expertise along with future technologies, and aromatic ring systems as drug components
  • Networking - Share valuable experiences and network with key industry figures

 SMi's 10th annual Advances and Progress in Drug Design conference

 

 


Make sure you save the date for our half day post-conference workshop

Associated with the conference there will be a half-day interactive workshop on "The True Stories of Fragment-Based Drug Design", taking place on 23rd of February. This workshop will deliver a behind-the-scenes look at the specific issues, problems and challenges of "building from the ground up".

This workshop offers the opportunity to present and discuss issues being facing including: general screening tools and approaches, optimisation strategies, the role of computational tools, and the general acceptance of the FBDD approach. A series of short vignettes and group discussions will provide additional insight into these challenges and help create a clearer view of what can be done to advance the field.

Leading this workshop will be Steve Swann, Research Investigator, Fragment-Based Lead Generation, Abbott.  Also contributing to this discussion will be leading representatives from Eli Lilly, AstraZeneca, Boehringer Ingelheim, UCB, Cambridge University, Sanofi-Aventis, and Gedeon Richter. To see more information about the workshop, please see the comprehensive workshop page.

Workshop hosted by:


 
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Chief Executives, Chief Scientific Officers, Vice Presidents, Heads, Directors, Principal Scientists and Managers in the following areas:

  • Drug Design
  • Cheminformatics
  • Computer Assisted Drug Design
  • Drug Development
  • Technology Assessment
  • Business Development
  • Discovery Chemistry
  • Computational Biology
  • Licensing Managers/Patent Officers
  • Life Cycle Management
  • Global Alliances
  • Regulatory and Technical Affairs
  • Product Development
  • Business Development
  • R&D, Strategic Planning and Development

Past delegates from this conference series typically originated from:

 

 

SMi's 10th annual Advances and Progress in Drug Design conference

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

David Brown

David Brown, Head of Crystallography, Pfizer

9:05 Taking advantage of all the tools available to aid rational drug design

Hans-Joachim Boehm

Hans-Joachim Boehm, Vice President and Global Head of Chemistry, Roche

  • Challenges in design
  • Where the opportunities lie
  • Methods to improve drug-like properties
  • Lessons learnt and future directions
  • 9:40 Shortening the time to a successful fragment HTL campaign

    Matthew Netherton

    Matthew Netherton, Principal Scientist, Boehringer Ingelheim Pharmaceuticals

  • Benefit to a parallel application of multiple fragment screening approaches
  • Improving the quality of X-ray prioritization by additional and more quantifiable biophysical data
  • Identifying the most promising fragment hits for chemical elaboration in FHTL
  • 10:15 Role of waters in structure based design

    David Brown

    David Brown, Head of Crystallography, Pfizer

  • Case studies of structure based drug discovery at Pfizer
  • Comparison of multiple crystal structures for conserved features
  • Targeting the right interactions
  • 10:50 Morning Coffee

    11:20 SZMAP: Mapping solvent thermodynamics in binding sites

    Anthony Nicholls

    Anthony Nicholls, President, CEO, OpenEye Scientific Software

  • Mapping thermodynamic quantities of a water molecule near protein surfaces employing one explicit water probe
  • Use as a correction factor for continuum solvent calculations
  • Guiding the design of ligand analogues and optimizing binding affinity
  • 11:50 Rational SBDD for the tough problems: Agonists/antagonists of GPCRs & SAR from indirect interactions

    Jonathan Mason

    Jonathan Mason, Head of Computational Chemistry & Chief Scientist, Heptares Therapeutics & Lundbeck

  • Use of stabilised receptors to give new insights into GPCR design from X-ray structures & biophysical screening
  • Fragment-based hit identification for several GPCR targets: intra- (GPCR) and inter- (enzyme) target comparisons
  • Probing for SAR insights for fragment & ligand binding using GRID and WaterMap
  • 12:30 Approaches for tough targets and SAR: A fragmented but critical voyage using WaterMap

    Lena Tagmose

    Lena Tagmose, Head of Computational Chemistry, Lundbeck

  • Probing the sensitivity of Watermap predicted water energies to the simulation conditions and protein structure
  • Probing for SAR insights for fragment & ligand binding to a flexible enzyme binding site using WaterMap & GRID
  • Driving the optimisation of fragments - both the core and substitutions - using WaterMap predictions on both apo and liganded structures & GRID hotspots
  • Approaching the rationalization of SAR by analysing the whole system, not just the direct ligand-protein interactions - an approach for elusive SAR?
  • 13:00 Networking Lunch

    14:00 Next Generation Methods for Structure Based Drug Design

    Richard Friesner

    Richard Friesner, Head of the Scientific Advisory Board, Schrödinger, Columbia University

  • Unsolved problem to reliably predict the structures and binding affinities of protein-ligand complexes
  • Recent developments in high resolution modeling of protein loops 14-18 residues long
  • New insights in binding affinity prediction: Understanding the structure and thermodynamics of water molecules in the active site via the WaterMap algorithm
  • Combining WaterMap with complementary scoring components leads to general methods that display useful predictive capabilities in both a lead discovery and lead optimization context.
     
  • 14:35 PDE4 - beyond the catalytic domain

    Michael Kranz

    Michael Kranz, Investigator, GlaxoSmithKline

  • Experimental and computational elucidation of subtype selectivity
  • Unexpected PDE4 co-crystal structures
  • Computational rationalisation of an unprecedented PDE4 ligand binding mode
  • 15:10 An Innovative Technique for Fragment Screening using Capillary Electrophoresis

    Carol Austin

    Carol Austin, Group Leader in Discovery, Selcia Discovery

    • Applications of Capillary Electrophoresis (CE) in drug discovery. Different assay formats across a wide range of targets.
    • CEfrag™ Screen. A competitive binding assay to detect weak binding interactions.
    • Screening case studies

    15:45 Afternoon Tea

    16:05 Fragment-based drug discovery - does it deliver higher quality leads?

    Chris Murray

    Chris Murray, VP of Discovery Technologies, Astex Therapeutics Ltd

  • Case studies of fragment based drug discovery at Astex
  • Comparison of Astex fragment derived leads versus HTS leads
  • Methods for prioritising fragment hits and accelerating their progression
  • 16:40 Fragment docking by Glide

    György Keseru

    György Keseru, Head of Discovery Chemistry, Gedeon Richter Plc.

  • Identification of the best performing docking protocol for fragments
  • The need to develop fragment specific scoring functions
  • Cross-docking experiment results
  • Lessons learned and illustrative case study examples
  • 17:15 Progressing fragment hits in the absence of crystal structures

    James Davidson

    James Davidson, Senior Team Leader, Medicinal & Computational Chemistry, Vernalis

  • NMR-Guided Models - placing fragments and guiding chemistry
  • Validating hits through a suite of biophysical methods
  • Rapid chemistry and kinetic prioritisation of products
  • 17:45 Fragment assisted drug discovery and application to discovery of high affinity PDE10 inhibitors

    Jeffrey Albert

    Jeffrey Albert, Principal Scientist, CNS Lead Generation Chemistry, AstraZeneca

  • Employing fragment screening information with HTS to evolve a fragment hit from 1 mM to 100 nM potency
  • Fragment evolution in the absence of ligand binding structure
  • Future applications to targets where structural information is challenging or impossible to obtain
  • 18:15 Chairman’s Closing Remarks and Close of Day One

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    Martha Head

    Martha Head, Director, Computational Chemistry US, GlaxoSmithKline

    9:10 Accelerating the lead-to-drug timeline & and reducing compound attrition rates

    Thomas Chan

    Thomas Chan, Chief Scientific Officer, ArQule

  • Making the most of structural data of targets  to improve hit rate
  • Computational methods to aid design and optimisation
  • Industrialisation of parallel chemistry
  • Case study: In silico structure based design of non-ATP competitive kinase inhibitors
  • 9:50 Generating novel compounds via rule-based molecular transformations

    Stephen  Maginn

    Stephen Maginn, Director of Scientific Services, Chemical Computing Group

  • Application of customisable, medicinal chemistry inspired transformations to molecules in the 3D context of a binding site
  • Filtering of generated compounds by molecular descriptors, QSAR models, pharmacophore queries and synthesisability
  • Minimisation of remaining "hits" within a rigid or relaxing binding site, and ranking by binding energy
  • Validation examples
  • 10:30 Morning Coffee

    10:55 Approaches for hypothesis driven molecular design and identification of new starting points for lead generation

    Scott Sheehan

    Scott Sheehan, Senior Director - Molecular Design and Lead Generation, Eli Lilly

  • The integration of fragment-based and structure-based approaches in lead generation strategies
  • In silico supported molecular design in hit assessment
  • The role of a fully integrated automated synthesis laboratory (ASL) in facilitating iterative hypothesis testing
  • The role of open innovation in identification of new starting points for drug discovery
  • 11:35 Tailored scoring functions in structure-based design

    Hans Matter

    Hans Matter, Senior Scientist, Structure, Design & Informatics, Sanofi-Aventis

  • The development and use of tailored scoring functions
  • Understanding favourable and unfavourable protein-ligand interactions
  • Illustrating the merits and drawbacks in case studies on internal structure-based design case studies
  • The integration of functions of different complexity within a design framework for multidimensional compound optimization
  • 12:15 Networking Lunch

    13:15 Predicting compound activity: how well can you do?

    Dr Mark Mackey

    Dr Mark Mackey, CSO, Cresset BioMolecular Discovery, Bio-Park Hertfordshire UK

  • Background science and case studies in the area of computational prediction of compound activity
  • Discover novel ways to utilise computational tools to address the question of what specifically is conferring activity, or the lack of it, on a particular series of compounds
  • 13:55 Does my raise depend on this?

    Martha Head

    Martha Head, Director, Computational Chemistry US, GlaxoSmithKline

  • Assertion: Expertise makes a difference in the application of computational technologies for impact on drug discovery
  • Experiment: Selection of correct pose from docking decoys in a game-show-like interface
  • Is there a measurable difference in expertise? (yes)
  • Can we learn (and teach) the components of that expertise? (we think so)
  • 14:35 Getting insights from the voice of protein structures

    Jose Duca

    Jose Duca, Head, Computer-Aided Drug Discovery, Novartis

  • A thorough view of available kinase structural information and its hidden messages
  • Novel ways to achieve inhibitions in tabu systems
  • Tackling Selectivity and Specificity from structurally informed angles
  • 15:15 Afternoon Tea

    15:40 Beyond growing and linking: impact of fragments on the discovery of kinase inhibitors

    Andreas Kuglstatter

    Andreas Kuglstatter, Research Scientist II, F. Hoffmann-La Roche

  • Identify unique protein conformations that allow rational selectivity design
  • Create libraries of proprietary kinase inhibitors which serve as high quality "off-the-shelf" hits
  • Rapidly discover novel drug candidates by hit expansion and scaffold hopping
  • 16:20 Aromatic ring systems as drug components

    Will Pitt

    Will Pitt, Senior Principal Scientist & Visiting Research Associate, UCB Celltech & University of Cambridge

  • Widening the horizons of chemical space by predicting synthetic likelihood
  • Not forgetting about tautomers. QM calculations and experimental observations
  • Aromatic rings in bioactive molecules: in-house, in nature and in the literature
  • 17:00 Chairman’s Closing Remarks and Close of Day Two

    +

    Workshops

    The True Stories of Fragment-Based Drug Design
    Workshop

    The True Stories of Fragment-Based Drug Design

    Millennium Gloucester Hotel
    23rd February 2011
    London, United Kingdom

    Copthorne Tara Hotel

    Scarsdale Place
    Kensington
    London W8 5SR
    United Kingdom

    Copthorne Tara Hotel

    The Copthorne Tara Hotel London Kensington is an elegant contemporary four-star hotel in prestigious Kensington, located just a two minutes walk from High Street Kensington underground station, making exploring easy. The hotel offers well-appointed and comfortable guest rooms combining Standard, Superior and Club accommodation. Club rooms offer iconic views over the city and include Club Lounge access for complimentary breakfast and refreshments. Guests can sample the authentic Singaporean, Malaysian and Chinese cuisine at Bugis Street, traditional pub fare at the Brasserie Restaurant & Bar or relax with a delicious drink at West8 Cocktail Lounge & Bar.

    The Copthorne Tara Hotel boasts 745 square meters of flexible meeting space, consisting of the Shannon Suite and the Liffey Suite, ideal for hosting conferences, weddings and social events. Facilities include access to the business centre 24 hours a day, fully equipped fitness room, gift shop, theatre desk and Bureau de Change. With ample onsite parking outside the London congestion charge zone and excellent transport links via Heathrow Airport, the hotel is the perfect location for business or leisure stays. The hotel is within close proximity to the shops of High Street Kensington, Knightsbridge and Westfield London, Olympia Conference Centre, Royal Albert Hall, Kensington Palace and Hyde Park.

     

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