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SMi 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.

SMi'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.

This market-leading event will bring together senior representatives from all over the computational chemistry community to share knowledge and discuss the latest developments in the field.
Testimonials from our successful 2012 event:

"Interesting data explained well” - Bayer
“Very informative with a great mix of speakers“- Pfizer
"Excellent meeting; great organisation” - UCB

Understand pharma’s current and future drug design strategies and highlight the challenges the industry is currently facing
Present solutions on a specific session dedicated to the water analysis within the binding site
Identifying potential libraries and inhibitors for protein-protein reactions
Explore the latest in fragment based drug discovery as the future of drug design
Consider future advancements in computer models to effectively predict drug candidate toxicity and efficacy
Evaluate opportunities in outsourcing in drug design

SMi's 12th annual Advances and Progress in Drug Design Conference will build on the success of our previous events and bring together a unique mix of senior executives from all over industry and academia and will be an unrivalled forum for problem-solving discussion and debate.
This event is unmissable VPs, Directors, Heads, Senior Managers and Pricnipal Scientists from the following departments:

Structure and Informatics
Computer-Aided Drug Design
Computational Chemistry
Cancer Research
Molecular Interaction
Medicinal Chemistry
Pharmacology
Molecular Imaging
Neuroscience Chemistry

Drug Discovery & Design
Target Discovery
Translational Sciences
Biophysics
Screening
Clinical Development
Structural Biology
Crystallography
Medicinal Chemistry

 

Altnagelvin Hospital; Avcomm International Inc; CESI RICERCA SpA; Deutsche Stiftung Weltbevolkerung ( D S W ); EMMLLEN BIOTECH PHARMACEUTICALS LTD; European Commission -Directorate General forResearch; General Fire and Rescue Department; HALCYON LABS PVT. LTD; Hillhead Family Practice; I L Association Of C A As; INDILINA PHARMACEUTICALS; KOEMA; Millenium Engineering & Integration; N A T O; National Bank For Foreign Economic Activity Of The Republic Of Uzbekistan; National Institute of Chemistry; PECI; QinetiQ; RADIUS South EastEurope; RTE; Trans Era Corp; University College Chester; University Of Adelaide; V Minformer;

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

John Mathias

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

9:10 Predictive in-silico off-target profiling in drug discovery

Friedemann Schmidt

Friedemann Schmidt, Research Scientist Drug Design, Sanofi-Aventis

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

10:30 Morning Coffee

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

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

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

13:00 Networking Lunch

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

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

15:40 Afternoon Tea

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

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)

17:30 Chairman’s Closing Remarks

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

John Mathias

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

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

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

10:20 Morning Coffee

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

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

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

12:40 Networking Lunch

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

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

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

15:45 Afternoon Tea

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

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
 

17:20 Chairman’s Closing Remarks and Close of Day Two

+

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

Workshops

Fragment-Based Lead Discovery: Issues and Applications
Workshop

Fragment-Based Lead Discovery: Issues and Applications

Copthorne Tara Hotel
20th 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, 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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