Home
overview

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

Visit the 2011 event page

 


 
2010 Past Event Details:

 


Finding out about the latest developments in drug design and computational chemistry, from GPCR modelling to virtual screening to in silico tools, is crucial to pushing a lead one step closer to a blockbuster drug.

 

Case studies are given from GSK, Bristol-Myers Squibb, Lundbeck, Roche, Pfizer and Novartis covering screening and structure-based design to ligand-based design and various drug design methodologies and approaches.

Following on from the success of the 2008 event, and further building on it's established reputation, SMi are proud to present their 8th Annual Drug Design Conference, bringing together world-class speakers addressing the most important aspects of Drug Discovery & Design, highlighting the novel technologies and methodologies focussing on protein target drug design.

 

  • Protein target drug design from Chemical Computing Group, Pfizer, Bristol Myers Squibb, Schrodinger and Lundbeck
  • Explore the novel structure-based techniques from Lundbeck, Bristol-Myers Squibb and Roche
  • Ligand-based drug discovery techniques from Columbia University
  • Screening technology sessions from Novartis, Roche and Pfizer
  • New methodologies to drug design such as computational and knowledge-based approaches from Sanofi-Aventis, Merck and GlaxoSmithKline
  • Modelling in drug design from Chemical Computing Group
  • Discover computational techniques for advancing medicinal chemistry optimisation from Evotec
Heads, Managers, Directors and Presidents of:
 
  • Drug Design
  • Computational Chemistry
  • Formulation/Pre-formulation
  • Cheminformatics
  • Molecular Design & Modelling
  • Computer Assisted Drug Design
  • Drug Development
  • Technology Assessment
  • Business Development
  • Drug Delivery System Design
  • Discovery Chemistry
  • Computational Chemistry/Biology
  • Compliance/QA
  • Licensing/Patent
  • Life Cycle Management
  • Global Alliance
  • Regulatory and Technical Affairs
  • Product Development
  • Strategic Planning and Development
  • Structural Biology / Physical Chemistry
  • Applied Design
  • Chief Scientific Officer

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Sidney Topiol

Sidney Topiol, Associate Director, Computational Chemistry, Lundbeck

9:10 KEY ASPECTS FOR THE DESIGN OF A COMPREHENSIVE DRUG DISCOVERY SCREENING COLLECTION

Edgar Jacoby

Edgar Jacoby, Associate Director, Head Molecular and Library Informatics, Novartis Pharma

The NIBR (Novartis Institutes for BioMedical Research)  compound collection enrichment and enhancement project integrates corporate internal combinatorial compound synthesis and external compound acquisition activities in order to build up a comprehensive screening collection for a modern drug discovery organization. The main purpose of the screening collection is to supply the Novartis drug discovery pipeline with hit-to-lead compounds for today’s and the future's portfolio of drug discovery programs, and to provide tool compounds for the chemogenomics investigation of novel biological pathways and circuits. As such, it integrates designed focused and diversity-based compound sets from the synthetic and natural paradigms able to cope with druggable and currently deemed undruggable targets and molecular interaction modes. Herein, we will summarize together with new trends published in the literature, scientific challenges faced and key approaches taken at NIBR to match the chemical and biological spaces.

9:50 IN SILICO SCREENING AND STRUCTURE BASED DESIGN FOR GPCR TARGETS

Sidney Topiol

Sidney Topiol, Associate Director, Computational Chemistry, Lundbeck

  • Ligand based approaches to database mining
  • Emerging opportunities for structure based design
  • Uses in lead finding and optimisation
  • 10:30 Morning Coffee

    11:00 ADVANCES IN PROTEIN AND ANTIBODY STRUCTURAL MODELLING

    Paul Labute

    Paul Labute, President, CEO, Chemical Computing Group

  • Use of a rich rotamer library and a Unary Quadratic Optimisation algorithm to address protein sidechain predictions in homology modelling
  • Specific techniques for homology modelling of antibody structures; knowledge-based domain specific libaries and canonical methods; loop grafting to produce chimeric templates
  • Validation examples 

  • 11:40 VIRTUAL SCREENING IN DRUG DISCOVERY: WHERE IS IT NOW?

    Alexander Alex

    Alexander Alex, Director, Computational Chemistry, Pfizer

  • Overview of virtual screening applications
  • Approaches for ligand-based and structure-based virtual screening
  • Accuracy of docking and scoring methods
  • Impact of virtual screening in drug discovery
  • 12:20 Networking Lunch

    13:50 X-RAY CRYSTALLOGRAPHY AND OTHER METHODS OF COMPOUND VALIDATION

    Ulrich Wendt

    Ulrich Wendt, Director, Structural Biology, Sanofi-Aventis

  • Structure Based Design of Lead Structures from HTS and Virtual Screening
  • Novel bioNMR applications in Structure Based Design
  • Can we determine Protein-Ligand Structure by Ligand-based NMR
  • 14:30 PHARMACOPHORE AND SHAPE DRIVEN LIGAND BASED DE-NOVO DESIGN

    Brian  Masek

    Brian Masek, Product Manager & Senior Scientist, Tripos

  • Demonstrate the ability to successfully generate lead hops between known classes of ligands for some example receptors.
  • Can be used to design novel ligand scaffolds (lead generation or lead hopping) or to Optimize attachments on a fixed scaffold (lead optimisation).
  • Uses the de novo design EA-inventor with a scoring method that employs pharmacophore tuplet, steric tuplet, and UNITY fingerprint similarities to a set of lead compounds to design novel ligands thtat maximize pharmacphore and shape similarity, while maintaining a certain level of structural dissimilarity, to these lead compounds
  • 15:10 Afternoon Tea

    15:40 MAPPING WATER MOLECULES: THE ROLE OF WATER IN BINDING AFFINITIES OF PROTEIN-LIGAND COMPLEXES

    Jörg Weiser

    Jörg Weiser, Senior Vice President, International Operations, Schrodinger

  • Understanding the underlying physics of the binding of small-molecule ligands to protein active sites is a key objective of computational chemistry and biology. It is widely believed that displacement of water molecules from the active site by the ligand is a principal (if not the dominant) source of binding free energy. For a better understanding of the displacement process, Molecular Dynamics simulation including active site water molecules were performed on various proteins. To estimate the chemical potential of water molecules in the active site, inhomogeneous solvation theory [1] was applied, which gained astonishing results as far as the effect of hydrophobically enclosed regions to binding affinity is concerned [2]. Based on these encouraging studies the effects of the ligand displacing the solvent from the protein active site were captured with atomic detail, which allowed the prediction of binding free energy differences between congeneric ligand pairs for factor Xa [3]. Several features of the hydration of the factor Xa active site relevant to the structure-activity relationship of its inhibitors were identified using this technology for mapping water molecules.
  • 16:20 SCREENING TECHNOLOGIES AND STRUCTURE BASED DESIGN

    Michael Hennig

    Michael Hennig, Vice Director & Head of Discovery Technologies Basel, F. Hoffmann-La Roche

  • Diversity of screening technologies for hit generation
  • Fragment screening process, technologies and examples
  • X-ray structures and biophysical methods for HTS hit profiling
  • Structure based design to facilitate lead generation and optimization
  • 17:00 MINING A GLOBAL PHARMACOLOGY SPACE KNOWLEDGEBASE WITHIN THE DRUG DISCOVERY PIPELINE

    François Petitet

    François Petitet, Chief Scientific Officer, Aureus Pharma

  • Literature pharmacology data collection and organization by Aureus Pharma process and datastructure
  • Identifying new biological activities for traditional chemotypes
  • Evaluating Compound Pharmacology Profiles and Selectivity Issues
  • Profiling in the context of drug repurposing

  • 17:40 Chairman’s Closing Remarks and Close of Day One

    17:45 Drinks Reception hosted by Chemical Computing Group

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    Sidney Topiol

    Sidney Topiol, Associate Director, Computational Chemistry, Lundbeck

    9:10 COMPUTATIONAL METHODS IN FRAGMENT BASED DRUG DESIGN

    Chris Murray

    Chris Murray, Director, Computational Chemistry & Informatics, Astex Therapeutics

  • Accuracy of docking for fragments
  • Improving fragment docking and scoring
  • Construction and application of fragment libraries
  • Examples of successful fragment discovery
  • 9:50 COMPUTATIONAL TECHNIQUES FOR ADVANCING MEDICINAL CHEMISTRY OPTIMISATION

    Richard Law

    Richard Law, Project Leader, Computational Chemistry, Evotec

  • Scaffold hopping using 2D fingerprints
  • Shape-based methods for understanding SAR
  • Structure-guided optimisation of fragments and hits
  • Shape-based methods for understanding SAR
  • Structure-guided optimisation of fragments and hits
  • 10:30 Morning Coffee

    11:00 SOFTWARE WILL NEVER REPLACE THE CHEMIST – BUT IT CAN HELP ALOT

    Walter Woltosz

    Walter Woltosz, Chairman and Chief Executive Officer, Simulations Plus

  • What is needed to do ligand-based in silico de novo drug design?
  • Analyzing HTS data – separating the chaff form the wheat
  • Activity cliffs – what do they tell us?
  • Generating good local activity/property models
  • Generating and rapidly screening new molecular entities
  • Case studies
  • 11:40 QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS

    Rupert Austin

    Rupert Austin, Associate Principal Scientist, AstraZeneca

  • QSAR models become less predictive over time as new chemical space is explored
  • Literature on times-series behaviour of QSAR models is still sparse
  • Strategies to improve model predictivity will be discussed
  • Need for automation is addressed
  • AutoQSAR opens new era of predictive modelling to support compound quality
  • 12:20 Networking Lunch

    13:20 DOCKING SMALL FRAGMENTS USING MCSS MINIMIZATION

    Jürgen Koska

    Jürgen Koska, Lead Scientist, Accelrys

    In this work we demonstrate that MCSS (Multiple Copy Simultaneous Search) is a powerful CHARMm-based method for docking and minimizing small ligand fragments in an active protein-binding site. The performance and ability to recover the positions of native ligand-protein complexes was investigated using a novel, fully automated, and workflow-based MCSS implementation. Accurate scoring and placement of fragment is crucial when using MCSS in fragment-based ligand design and we present validation using several small protein-fragment complexes. The results show that MCSS is able to recover the X-ray poses, and, with only some exceptions, score the pose correctly.

    14:00 THE PROTEIN PERSPECTIVE IN DRUG DESIGN

    Jon Mason

    Jon Mason, Divisional Director, Lundbeck Research

  • Comparing ligands (virtual screening) using Molecular Interaction Fields
  • Characteristion of ligands using biological fingerprints - binding, functional & chemogenomic aspects
  • Some intriguing structure-based design examples - steep SAR & challenges to fragment-based approaches
  • 14:40 Afternoon Tea

    15:00 STRUCTURE BASED DRUG DESIGN WITH EMPHASIS ON GPCR MODELLING

    Frank Blaney

    Frank Blaney, Research Manager, GlaxoSmithkline

  • Prediction of three-dimensional structures of G-protein coupled receptors
  • The significance of GPCRs
  • Structure based approaches for GPCR targets
  • Studies illustrating lead finding, optimization and novel template identification
  • 15:40 KNOWLEDGE BASED DRUG DESIGN

    Matthias Frech

    Matthias Frech, Head of Molecular Interaction & Biophysics, Merck

  • The design of mimics of the endogenous ligands/mediators
  • The identification and use of privileged structures
  • Analog research from known ligands and drugs
  • Chemistry strategy utilizing knowledge-based lead generation and optimization, bioisostere evolutions, chiral switch, and ligand-based drug design
  • 16:20 Chairman’s Closing Remarks and Close of Conference

    +

    Workshops

    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.

     

    HOTEL BOOKING FORM

    Title

    SubTitle
    speaker image

    Content


    Title


    Description

    Download


    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

    Event Title

    Headline

    Text
    Read More

    I would like to speak at an event

    I would like to attend an event

    I would like to sponsor/exhibit at an event

    SIGN UP OR LOGIN

    Sign up
    Forgotten Password?

    Contact SMi GROUP LTD

    UK Office
    Opening Hours: 9.00 - 17.30 (local time)
    SMi Group Ltd, 1 Westminster Bridge Road, London, SE1 7XW, United Kingdom
    Tel: +44 (0) 20 7827 6000 Fax: +44 (0) 20 7827 6001
    Website: http://www.smi-online.co.uk Email: events@smi-online.co.uk
    Registered in England No: 3779287 VAT No: GB 976 2951 71




    Forgotten Password

    Please enter the email address you registered with. We will email you a new password.