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SMi presents its 11th annual Advances and Progress in Drug Design event...

The number of pharmaceutical products entering the market has declined in the last decade. With the economic downturn and increasing threat from generic companies, pharmaceutical companies have never been under greater pressure to develop new innovative drugs. Many pharmaceutical and biotechnology companies are now searching for effective strategies to improve hit-to-lead conversion and to identify unsuccessful compounds early in the development process.

SMi’s Drug Design Conference will aim to address many of the challenging issues faced by the pharmaceutical industry in drug design. Key selected industry experts will provide you with timely and up-to-date information on many areas of drug design. 

Here is what last year's delegates had to say...

"Excellent quality of speeches and an intimate environment"

Thomson Reuters

"Highly specialised, useful information"


Why you should attend this conference

 Understand key strategies to increase the clinical success of your product
 Evaluate the design of allosteric modulators for the treatment of CNS disorders
 Discuss protein-protein interactions
 Identify novel targets in drug discovery
• Hear the latest in rational drug design
• Understand how computational tools can be used to reduce drug toxicity
• Use this as a platform to further your understanding of this field 

Who attended in 2011? Companies included... 

  • Abbott Laboratories
  • ArtusLabs
  • Astellas Pharma Inc
  • AstraZeneca
  • Bayer Healthcare
  • Boehringer Ingelheim Pharmaceuticals
  • Chemical Computing Group
  • Cresset Group
  • Eli Lilly
  • Genentech
  • GlaxoSmithKline
  • Grunenthal Gmbh
  • Key Organics Limited
  • Lifechemicals
  • Lilly S.A.
  • MedImmune Inc.
  • Merck KGAA
  • Merck Serono SA                                 
  • OpenEye Scientific Software
  • Sanofi-Aventis
  • Schrodinger
  • Selcia Ltd
  • Shionogi & Co., Ltd
  • Simulations Plus, Inc.


Who should attend this conference?

VPs, Directors, Heads, Senior Managers, Principal Scientists in Pharmaceutical, Biotech, Academics from:


• Outsourcing
• Structure and Informatics
• Computer-aided Drug Design
• Computational Chemistry
• Cancer Research
• Cancer Pharmacology
• Medicinal Chemistry
• Pharmacology
• Molecular Imaging




• Drug Discovery & Design
• Target Discovery
• Molecular Discovery
• Drug Development
• Target Discovery
• Translational Sciences
• Biophysics
• Clinical Development
• Structural Biology 





Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Suvit Thaisrivongs

Suvit Thaisrivongs, Vice President, Discovery Chemistry, Pfizer

9:10 Case studies in utilizing pre-clinical and clinical biomarkers in drug discovery research: medicinal chemistry design of modulators of endocannabinoids and glucocorticoid receptor

Suvit Thaisrivongs

Suvit Thaisrivongs, Vice President, Discovery Chemistry, Pfizer

  • Lead optimization of irreversible inhibitors of FAAH (Fatty Acid Amide Hydrolase)
  • FAAH inhibition mechanism studies and assessment of selectivity of inhibitors
  • Target and mechanism biomarkers of FAAH inhibitors for translational research
  • Lead optimization of Dissociated Agonist of Glucocorticoid Receptor (DAGR)
  • Differentiated profiles of DAGR in pre-clinical biomarkers for efficacy and side effects
  • Dissociation profiles of DAGR clinically based on surrogate glucocorticoid biomarkers
  • 9:45 Integral equation theory: finally a rigorous way to treat solvent binding free energy

    Paul Labute

    Paul Labute, President, CEO, Chemical Computing Group

    10:20 Hit to lead with X-ray crystallography

    Kenton Longenecker

    Kenton Longenecker, Protein Crystallographer, Structural Biology Department, Abbott

    10:55 Morning Coffee

    11:15 Molecular obesity, potency and other addictions in medicinal chemistry

    Mike Hann

    Mike Hann, Director of Structural Biology Europe, GlaxoSmithKline

  • Review of the developability issues associated with compounds of high lipophilicity
  • Scientific and organisational reasons why we always tend towards such compounds
  • Resisting the urge to use such compounds
  • 11:50 New computational techniques to enable lead discovery and lead optimization

    Richard Friesner

    Richard Friesner, Prof. at Columbia University, Schrödinger co-founder, Columbia University

  • Novel methods for lead discovery and lead optimization to accurately model the physics of pharmaceutical systems
  • Elucidating the molecular details of protein-water and ligand-water interactions
  • Improved description of hydrogen-bonding, π-π stacking, hydrophobic interactions, and the ligand internal strain energy
  • Validation of the methods in prospective drug design for several targets, including IRAK4
  • 12:25 Ligand based in silico screening using Aureus pharmacology knowledgebases to boost drug discovery: application to lead identification and determination of mechanism of action

    Stéphane Denépoux

    Stéphane Denépoux, Pharmacology Business Development, Aureus Sciences

  • From in silico screening to lead identification
  • Application to identification of new calcium T type blockers
  • Prioritization of calcium T type blockers based on selectivity and safety pharmacology profiling using Aureus knowledgebases
  • In silico Phenotypic screening based on a cell line library from AurSCOPE knowledgebase
  • Identification of potential mechanism of action of compounds involved in inhibition of human melanoma cells growth
  • Proposition of therapeutic targets involved in inhibition of melanoma cells growth
  • 13:05 Networking Lunch

    14:15 Delivering impact from HTS - drawing on experiences from the Pfizer portfolio

    John Mathias

    John Mathias, Head of Medicinal Chemistry - Inflammation & Remodelling, Pfizer

  • Evolving approaches to compound file & subset screening
  • Combining fragment screening & biophysics with small molecule HTS
  • Use of chemogenomic libraries & pre-competitive screening collaborations to identify novel probes & targets
  • 14:50 Choosing the best of both worlds: a comparison of ligand- and structure-based approaches for ADMET prediction

    Alexander Hillisch

    Alexander Hillisch, Director, Medicinal Chemistry & Head, Computational Chemistry, Bayer HealthCare AG

  • Comparison of ligand & structure based approaches in drug design
  • Structure information on ADMET proteins
  • Overcoming ADMET issues with structure-based design
  • Comparison of ligand & structure based approaches for ADMET prediction
  • 15:25 Driving GPCR drug discovery with structural information

    Jonathan Mason

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

  • Insights into receptor activation from recent agonist & antagonist structures
  • Fragment-based drug discovery for multiple GPCR types
  • Use of Biophysical Mapping data to optimize model development and docking poses pre-X-Ray structures.
  • Analyses from a water perspective using WaterMsp and SZMAP and drugability implications
  • Case studies of hit and lead generation
  • 15:50 Pose prediction in lead optimization

    Brian Kelley

    Brian Kelley, Research Scientist, OpenEye Scientific Software

  • Analog cross-docking
  • Utilize ligand information
  • Utilize multiple crystal structures
  • Utilize known SAR
  • Automatic confidence levels for predictions
  • 16:30 Afternoon Tea

    16:50 Managing serendipity and the art of discovery

    Michael Bodkin

    Michael Bodkin, CDD Group Leader, Lilly Research Centre Ltd

  • Chemists are from venus, modellers are from mars
  • Knowing when to use what and how
  • Routine de novo design?
  • Precompetitive computational medicinal chemistry
  • 17:20 Lessons learnt in predicting hERG liabilities using different in-silico methods

    Luca Settimo

    Luca Settimo, Researcher Scientist, Vertex

  • hERG liabilities in the pharmaceutical research
  • Role of pKa in hERG toxicity
  • QSAR vs machine learning methodologies in predicting hERG
  • Local vs global models
  • 17:55 Fragment-based de novo design

    Gisbert  Schneider

    Gisbert Schneider, professor of computer-assisted drug design , ETH Zürich

    18:30 Chairman’s Closing Remarks and Close of Day One

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    David Brown

    David Brown, CEO, Professor of Structural Biology , Cangenix, University of Kent

    9:10 Biophysics in drug discovery: integrative use of structural, kinetic and thermodynamic data

    Matthias Frech

    Matthias Frech, Head of Molecular Interaction & Biophysics, Merck KGAA

    9:45 Linking HTS-based and fragment-based approaches to a productive lead identification process using structural biology and biophysics

    Herbert Nar

    Herbert Nar, Director Structural Research, Boehringer Ingelheim GmbH & Co. KG

    10:20 Accelerated determination of a LEAD

    Ignasi Belda

    Ignasi Belda, CEO, Intelligent Pharma S.L.

  • Ligand-based virtual screening using molecular interaction field comparison.
  • Molecular interaction field comparison to find new targets for a molecule.
  • Optimizing similar types of chemical backbones – an extended concept of combinatorial chemistry.
  • Simultaneous optimization of different medical properties of a HIT speeds up LEAD detection.
  • Case study - application to protease inhibitors.
  • 10:55 Morning Coffee

    11:15 A brief guide to fluorine-Protein interactions for the medicinal chemist

    Jerome  Amaudrut

    Jerome Amaudrut, Senior Scientist in Computer-Aided Drug Design, Abbott

  • Different kind of interactions that fluorine can have with proteins (hydrogen bonds, multipolar, hydrophobic, etc)
  • Amino acids interacting favourably and unfavourably with fluorine
  • Preferred geometries and orientations
  • The very particular nature of the fluorine atom
  • 11:50 Data for drug discovery

    Anne Hersey

    Anne Hersey, ChEMBL Group Coordinator, European Bioinformatics Institute

  • Open databases and their content
  • Applications in drug design
  • Mining databases for drug like properties
  • 12:25 Protein flexibility in structure-based design

    Will Pitt

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

  • Use of MD simulations
  • Ensemble docking
  • Binding site druggability
  • 13:00 Networking Lunch

    14:00 Noticing the unnoticed: bridging structural data and drug design

    Jose Duca

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

    14:35 Towards a unified theory of GPCR activation

    Benjamin Tehan

    Benjamin Tehan, Senior Computational Chemist, Heptares Therapeutics

  • Several new active and inactive GPCR structures have recently been published enabling detailed structural insight into the activation process not only of rhodopsin but now also of the beta-2 adrenergic and adenosine A2A receptors.
  • These new structures, and in particular Stabilised receptors (StaRs) generated in the process of obtaining crystal structures, combined with in silico studies to predict and understand water networks have enabled us to propose a general process of activation of GPCRs.
  • This general process of activation of GPCRs is consistent with identification of known constitutively active mutants and an in-depth conservational analysis of significant residues implicated in the process.
  • 15:10 The design of allosteric modulators for the treatment of CNS disorders

    Gregor  Macdonald

    Gregor Macdonald, Head of Neuroscience Medicinal Chemistry, Johnson & Johnson Pharmaceutical

    15:45 Afternoon Tea

    16:05 Drug Design across the world - integrating computational chemistry in a virtual discovery platform

    Morten Dahl Sørensen

    Morten Dahl Sørensen, Head of Computational Chemistry, Leo Pharmaceutical Products Ltd. A/S

    16:40 Reducing attrition with computational approaches: where are we now?

    Alexander Alex

    Alexander Alex, Director, Computational Chemistry, Alex Alexander Consulting

  • Attrition in the pharmaceutical industry
  • Role of experimental and calculated molecular properties in ADMET
  • Computational approches to rationalise and predict ADMET
  • 17:15 Chairman’s Closing Remarks and Close of Day Two



    Virtual screening strategies

    Virtual screening strategies

    Copthorne Tara Hotel
    22nd February 2012
    London, United Kingdom

    Copthorne Tara Hotel

    Scarsdale Place
    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.




    speaker image






    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.


    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.


    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.


    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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