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Advances and Progress in Drug Design
18 February - 19 February 2013
Advances and Progress in Drug Design

SAE Media Group are proud to present the 2013 Advances and Progress in Drug Design conference, convening in Central London on Monday 18th and Tuesday 19th February 2013. This exciting event will focus on the latest developments in the fast-paced field and will be a perfect opportunity to hear presentations on CADD Optimization Strategies, Kinetics-Based Drug Design, FBDD and Water Binding Site Analysis and network with key industry professionals.

SAE Media Group's 12th annual conference on Drug Design will provide attendees with a complete view of the field and will focus on GPCR and Protein-Protein Interactions, the latest insights in virtual screening and library design, as well as discussing Fragment-Based Drug Design, this informative event will bring together key opinion leaders in the field to provide attendees with an in-depth look into current advances in Drug Design.

This year's agenda will provide an unparalleled opportunity for debate and problem solving of key challenges currently facing the field, allowing attendees to discuss progress in the area and exchange ideas moving forward, ensures a truly comprehensive treatment of the most important issues.

FEATURED SPEAKERS

Albert Pan

Albert Pan

Research Scientist, D. E. Shaw Research
Herman van Vlijmen

Herman van Vlijmen

Senior Director, Johnson and Johnson Pharmaceutical Research and Development
John Mathias

John Mathias

Head of Medicinal Chemistry - Inflammation & Remodelling, Pfizer
Jose Duca

Jose Duca

Head, Computer-Aided Drug Discovery, Novartis
Matthias Frech

Matthias Frech

Head of Molecular Interaction & Biophysics, Merck KGAA
Ola Fjellstrom

Ola Fjellstrom

Associate Principal Scientist, AstraZeneca

Albert Pan

Research Scientist, D. E. Shaw Research
Albert Pan

Andrea Bortolato

Senior Computational Chemistry, Heptares Therapeutics
Andrea Bortolato

Andreas Bender

Lecturer for Molecular Informatics, University of Cambridge
Andreas Bender

Andrew Leach

Director of Biomolecular Structure, GlaxoSmithKline
Andrew Leach

Anthony Nicholls

President, CEO, OpenEye Scientific Software
Anthony Nicholls

Benjamin Tehan

Senior Computational Chemist, Heptares Therapeutics
Benjamin Tehan

Friedemann Schmidt

Research Scientist Drug Design, Sanofi-Aventis
Friedemann Schmidt

Gyorgy Miklos Keseru

Director General, Hungarian Academy Of Sciences
Gyorgy Miklos Keseru

Harald Mauser

Senior Scientist, Roche
Harald Mauser

Herman van Vlijmen

Senior Director, Johnson and Johnson Pharmaceutical Research and Development
Herman van Vlijmen

Jascha Blobel

Product Manager, Intelligent Pharma S.L.
Jascha Blobel

John Mathias

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

Jonathan Mason

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

Jose Duca

Head, Computer-Aided Drug Discovery, Novartis
Jose Duca

Matthias Frech

Head of Molecular Interaction & Biophysics, Merck KGAA
Matthias Frech

Nicolas Baurin

Drug Design Lead Generation Group Head, Sanofi-Aventis
Nicolas Baurin

Ola Fjellstrom

Associate Principal Scientist, AstraZeneca
Ola Fjellstrom

Paul Labute

CEO, Chemical Computing Group
Paul  Labute

Steven Charlton

Director, Receptor Biology, Novartis
Steven Charlton

Xavier Barril

ICREA Research Professor, Barcelona University
Xavier Barril

Conference agenda

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8:30

Registration & Coffee

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9:00

Welcome and Introductions

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9:10

Overview & Perspective

  • Current technologies in fragment-based lead discovery
  • Discussing lead discovery for more complex classes of therapeutic targets
  •  

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    9:45

    Case Studies

  • Success Stories- highlighting the importnace of structure-based technology in drug design
  • Problems encountered- how to overcome them?
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    10:30

    Morning Coffee

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    11:00

    Applications and Issues

  • Techniques to improve drug design strategies
  • Characterising receptor-ligandinteractions
  • Preparing for the future of drug design
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    11:50

    Discussion Session

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    12:30

    Close of Workshop

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    13:30

    Registration & Coffee

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    14:00

    Welcome and Introductions

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    14:10

    Binding Kinetics: Importance in Drug Design

  • Introduction to binding kinetics
  • Impact on pharmacological response
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    14:40

    Studying Kinetics: Methods and Basic Concepts

  • Measuring Kinetic parameters
  • Macroscopicvs. Microscopic rate constants
  • Relationship with Thermodynamic parameters
  • What does association/dissociation look like?
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    15:30

    Afternoon Tea

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    15:50

    Structural Determinants of Binding Kinetics

  • Structural elements affecting on-rates
  • Trapping mechanisms decreasing off-rates
  • Binding couples to rare events
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    16:50

    Case Study and Discussion Session

  • Understanding (and predicting) kinetics in practice
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    17:20

    Close of Workshop

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    8:30

    Registration & Coffee

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    9:00

    Chairman's Opening Remarks

    John Mathias

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

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    9:10

    Predictive in-silico off-target profiling in drug discovery

    Friedemann Schmidt

    Friedemann Schmidt, Research Scientist Drug Design, Sanofi-Aventis

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    9:50

    Computational Approaches to Polypharmacology and Mode-of-Action Analysis

    Andreas Bender

    Andreas Bender, Lecturer for Molecular Informatics, University of Cambridge

    • Current bioactivity databases are increasing in size, with the question being how to exploit them
    • Applications to Mode-of-Action analysis using in silico target prediction will be presented
    • A prospective application is ligand design taking bioactivity information against multiple receptors into account, for which experimental validation will be presented

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    10:30

    Morning Coffee

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    11:00

    Can a better appreciation of statistics help and improve the field of Molecular Modeling?

    Anthony Nicholls

    Anthony Nicholls, President, CEO, OpenEye Scientific Software

    •    What should a toolbox of simple statistical techniques look like for a molecular modeler?
    •    Address the issue of method validation given the data typically available
    •    Describe some of the advances other fields have made using modern statistical methods

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    11:40

    CADD applied to protein therapeutics

    Nicolas Baurin

    Nicolas Baurin, Drug Design Lead Generation Group Head, Sanofi-Aventis

    • Application to Ab humanization
    • Application to Ab stabilization
    • Application to affinity maturation
    • Application to novel formats

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    12:20

    Protein-Ligand Recognition And How Out-of-the-Box Thinking Impacts Drug Design

    Jose Duca

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

    • CADD encompasses all aspects of drug discovery
    • Structurally-informed design and computational power allow applications that were not possible before
    • New research directions will be exemplified: bridging in vitro and in vivo

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    13:00

    Networking Lunch

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    14:20

    Drug Design for Antivirals: Structure - and ligand-based approaches to deal with resistance

    Herman van Vlijmen

    Herman van Vlijmen, Senior Director, Johnson and Johnson Pharmaceutical Research and Development

    • Structure-based design of HIV protease inhibitors has led to broadly active compounds. The resistance profile is often difficult to understand and better predictive structural modeling is needed
    • Proteochemometric modeling is a computational technology that simultaneously uses activity data of multiple compounds on multiple targets. This technology was applied to two large datasets of non-nucleoside HIV reverse transcriptase inhibitors and resulted in improved predictions.
    • Water molecules are important in the binding of small molecules to protein targets. WaterMap calculations were used to analyze the SAR of Hepatitis C
    NS5a inhibitors, and provided new insights into the activity of these compounds

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    15:00

    Forcefield Developments. The End of Atom Types?

    Paul  Labute

    Paul Labute, CEO, Chemical Computing Group

    Most forcefields are based on discrete atom types and discrete bond orders. Consequently, many atom types and explicit parameters are required to cover small molecule chemistry space
    Here we present an alternative approach to forcefield parameterization based upon deriving conventional molecular mechanics parameters from 2D Extended Hueckel Theory calculations
    This approach has the important advantages of requiring orders of magnitude fewer parameters and a better treatment of electron withdrawal and resonance effects
    The parameterization methodology is described along with some initial validation experiments

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    15:40

    Afternoon Tea

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    16:10

    Improvements in docking performance with a new type of scoring functions derived from molecular dynamics simulations of mixed solvents

    Xavier Barril

    Xavier Barril, ICREA Research Professor, Barcelona University

    • Theoretical approaches for the representation of the solvent effect on
    structure and reactivity
    • Discussion into the different methods available for analysis
    • Challenges in computational approaches and how to overcome them

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    16:50

    Water network perturbation in Structure-Based Drug Design: How far can we go?

    Andrea Bortolato

    Andrea Bortolato, Senior Computational Chemistry, Heptares Therapeutics

    • Recent efforts in the computational evaluation of the thermodynamic properties of water molecules resulted in the development of new promising in silico methods to evaluate the water role in ligand binding.
    • GRID (Molecular Discovery), SZMAP (OpenEye), WaterMap (Schrödinger) & 3D-RISM (Chemical Computing Group) used to evaluate the role of the solvent in protein function and druggability, structure-activity relationship elucidation, ligand free energy of binding prediction and ligand residence time evaluation
    • Test case applying the methods to the Adenosine A2A receptor, and an extension exploiting a recursive partitioning method (Random Forest)

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    17:30

    Chairman’s Closing Remarks

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    8:30

    Registration & Coffee

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    9:00

    Chairman's Opening Remarks

    John Mathias

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

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    9:10

    Using Structure-Based Drug Design to Identify Novel Oral & Inhaled p38 Inhibitors for COPD

    John Mathias

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

    • Application of structure-based drug design in the identification and optimization of a platform of oral & inhaled p38 inhibitors currently undergoing clinical development for the treatment of COPD
    • Use of co-crystal structures to guide different design strategies for oral & inhaled delivery
    • Optimising slow onset/offset binding kinetics to enhance duration of drug action
    • Current clinical development - results & status

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    9:45

    Creating novel FXIa inhibitors through fragment based lead generation and structure aided drug design

    Ola Fjellstrom

    Ola Fjellstrom, Associate Principal Scientist, AstraZeneca

    • Structure-based evolution of original fragment hits resulting in identification of novel potent inhibitor
    • A summary of tactics and results from the initial fragment-based virtual screening
    • Structure-based hypotheses to improve potency and FXi selectivity

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    10:20

    Morning Coffee

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    10:50

    Computational Structure Activity Relationship Approaches to Help in Hit to Lead Optimization

    Jascha Blobel

    Jascha Blobel, Product Manager, Intelligent Pharma S.L.

    • Computational methods for Hit optimization
    • Statistical and structure based approaches to determine molecular properties
    • Molecules design using SAR
    • Case study – Anti-infective Hit to Lead optimization
    • Case study – Cardiovascular System Hit identification

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    11:30

    Kinetic and Thermodynamic Signatures: How can they influence Hit and Lead Optimization?

    Matthias Frech

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

    • Biophysical methods in drug discovery and their use to faciliate decisions
    • Why do we work with Kinetics data?
    • How can kinetic data influence in drug discovery projects
    • Use of thermodynamic binding signatures in hit optimization. Current status of use and next steps to come

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    12:05

    OpenPHACTS: data integration for all

    Andrew Leach

    Andrew Leach, Director of Biomolecular Structure, GlaxoSmithKline

    • A public-private partnership under the Innovative Medicines Initiative (IMI) involving large Pharma, academics and SMEs
    • An open infrastructure based on semantic technologies for the integration of pharmacological data in the life sciences
    • Development of the platform driven by a prioritised set of “real life” drug discovery questions
    • Addressing some key challenges: sustainability, provenance, licensing, private data

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    12:40

    Networking Lunch

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    14:00

    Prolonged target binding and rebinding as mechanisms to enhance duration of drug action

    Steven Charlton

    Steven Charlton, Director, Receptor Biology, Novartis

    • The influence of dissociation rate on drug efficacy and duration of action
    • Modelling restricted diffusion in micro-anatomic structures and introducing the concept of drug rebinding and its influence on duration of action
    • Enhancing the likelihood of rebinding by optimising affinity for the local target environment
    • How these phenomena may complicate interpretation of the pharmacology of new drugs

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    14:35

    Design of Libraries Targeting Protein-Protein Interfaces

    Harald Mauser

    Harald Mauser, Senior Scientist, Roche

    • Rational design of PPI disruptors
    • Results of biological profiling
    • PPI disruptors with favourable physicochemical properties
    • New approaches of identifying druggable PPIs

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    15:10

    Drug binding and subtype selectivity in G-protein-coupled receptors

    Albert Pan

    Albert Pan, Research Scientist, D. E. Shaw Research

    • The development of small molecule ligands that selectively act on one of the five mAChR subtypes (M1–M5) has proven extremely challenging, primarily owing to the high degree of sequence similarity in the transmembrane core of these receptors
    • We characterized the pathway by which drugs bind to and dissociate from the M2 and M3 receptors using long timescale molecular dynamics simulations
    • These simulations suggest a metastable drug-binding site in the extracellular vestibule of both receptors, and also provide a potential rationale for the slower dissociation rates of certain M3 antagonists
    • Our findings may facilitate the design of improved subtype-selective therapeutics targeting these critical receptors

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    15:45

    Afternoon Tea

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    16:10

    Reverse Pharmacology - Predicting cellular and in vivo pharmacology from binding events

    Benjamin Tehan

    Benjamin Tehan, Senior Computational Chemist, Heptares Therapeutics

    • The availability of isolated receptor conformations in active and inactive states opens the door to the concept of ‘reverse pharmacology’, whereby the functional pharmacology of ligands can be characterised in a system independent manner by their affinity for a pair (or set) of GPCR conformations
    • Rationalisation of the pharmacology observed by ligand docking into the known crystal structures of the A2A receptor: e.g., inverse agonists vs neutral antagonists
    • The promise of predicting cellular and in vivo pharmacology of GPCR ligands using this ‘reverse pharmacology’ approach on the basis of affinity constants or even free energy of binding calculations

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    16:45

    Virtual and experimental fragment screening on GPCRs

    Gyorgy Miklos Keseru

    Gyorgy Miklos Keseru, Director General, Hungarian Academy Of Sciences

    • Fragment screening options on GPCRs: biophysical vs biochemical screening
    • Virtual fragment screening by high throughput docking
        o X-ray structures vs homology models
        o Single conformation vs ensemble docking
    • Prospective virtual screening case studies
    • Comparative experimental and virtual fragment screening on GPCRs
     

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    17:20

    Chairman’s Closing Remarks and Close of Day Two


    Research Scientist
    D. E. Shaw Research
    Senior Computational Chemistry
    Heptares Therapeutics
    Lecturer for Molecular Informatics
    University of Cambridge
    Director of Biomolecular Structure
    GlaxoSmithKline
    President, CEO
    OpenEye Scientific Software
    Senior Computational Chemist
    Heptares Therapeutics
    Research Scientist Drug Design
    Sanofi-Aventis
    Director General
    Hungarian Academy Of Sciences
    Senior Scientist
    Roche
    Senior Director
    Johnson and Johnson Pharmaceutical Research and Development
    Product Manager
    Intelligent Pharma S.L.
    Head of Medicinal Chemistry - Inflammation & Remodelling
    Pfizer
    Head of Computational Chemistry & Chief Scientist
    Heptares Therapeutics & Lundbeck
    Head, Computer-Aided Drug Discovery
    Novartis
    Head of Molecular Interaction & Biophysics
    Merck KGAA
    Drug Design Lead Generation Group Head
    Sanofi-Aventis
    Associate Principal Scientist
    AstraZeneca
    CEO
    Chemical Computing Group
    Director, Receptor Biology
    Novartis
    ICREA Research Professor
    Barcelona University

    Workshops

    Fragment-Based Lead Discovery: Issues and Applications

    Fragment-Based Lead Discovery: Issues and Applications

    Copthorne Tara Hotel
    20 February 2013
    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.

     

    HOTEL BOOKING FORM

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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, SAE Media 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@saemediagroup.com

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