SMi\'s 12th Annual Drug Design Conference will present attendees with an in-depth view into the developments and challenges within the Drug Design field

1. REGISTER BY 31ST OCTOBER AND RECEIVE A £300 DISCOUNT
REGISTER BY 30TH NOVEMBER AND RECEIVE A £100 DISCOUNT
SMi present their 12th annual conference on…
Advances and Progress
in Drug Design
Monday 18th and Tuesday 19th February 2013, Copthorne Tara Hotel, London, UK
KEY SPEAKERS INCLUDE:
Andrew Leach Friedemann Schmidt
Director of Computational Chemistry Research Scientist
GSK Sanofi
Jose Duca Herman van Vlijmen
Head of CADD Senior Director, Molecular Sciences
Novartis Johnson & Johnson
John Mathias Fabrizio Giordanetto
Head of Medicinal Chemistry Principal Scientist
Pfizer AstraZeneca
Albert Pan, Steven Charlton
Research Scientist Director, Receptor Biology
D E Shaw Research Novartis
Harald Mauser Mathias Frech
Senior Scientist Director, Molecular Interactions
Roche & Biophysics
Merck
WHY ATTEND THIS EVENT:
• Understand the latest developments in predictive in-silico off-target profiling
• Debate the use of design-focused libraries for screening
• Analyse CADD methods in protein therapeutic applications
• Learn about water network perturbation in structure-based drug design
• Evaluate subtype selectivity in G-protein-coupled receptors
• Consider novel isoform inhibitors through structure-based fragment evolution
• Discover the value of reverse pharmacology and learning from binding events
• Network with and learn from senior industry representatives to discuss the latest in
computational chemogenics
PLUS TWO INTERACTIVE HALF-DAY POST-CONFERENCE WORKSHOPS
Wednesday 20th February 2013, Copthorne Tara, London, UK
A: Fragment-Based Lead Discovery: B: Binding kinetics for Drug Design: the
Issues and Applications Molecular and Structural Perspective
Workshop Leader: Workshop Leaders:
Ben Davis, Research Fellow, Vernalis Xavier Barril, ICREA Research Professor, University of Barcelona
9.00am – 12.30pm 1.30pm-5.00pm
Sponsored by
www.drug-design.co.uk
Register online and receive full information on all of SMi’s conferences
Alternatively fax your registration to +44 (0) 870 9090 712 or call +44 (0) 870 9090 711

2. Advances & Progress in Drug Design 2013
Day One | Monday 18th February 2013 www.drug-d
8.30 Registration and Coffee • Proteochemometric modeling is a computational technology that
simultaneously uses activity data of multiple compounds on multiple
9.00 Chairman’s Opening Remarks targets. This technology was applied to two large datasets of non-nucleoside
John Mathias, Head of Medicinal Chemistry – Inflammation and HIV reverse transcriptase inhibitors and resulted in improved predictions.
Remodelling, Pfizer • Water molecules are important in the binding of small molecules to protein
targets. WaterMap calculations were used to analyze the SAR of Hepatitis C
Statistical Issues and Novel Approaches in CADD NS5a inhibitors, and provided new insights into the activity of these
compounds
9.10 Predictive in-silico off-target profiling in drug discovery Herman Van Vlijmen, Senior Director, Molecular Science, Johnson & Johnson
• Data-driven computational approaches to polypharmacology
• Practical relevance to address compound selectivity and off-target related Binding Site Solvent Analysis
effects in lead discovery and optimization
• Chances and limits: Domain of applicability 15.00 Water Placement and Water Site Free Energy: Extending the 3D-RISM
• Multi-criteria compound optimization Solvent Analysis
Friedemann Schmidt, Senior Scientist, Drug Design, Sanofi • Placement of water molecules provides rationalisation of ambiguous
SAR and focuses synthetic efforts
9.50 Computational Approaches to Polypharmacology and Mode-of-Action Analysis • Solution of modified 3D-RISM set of equations provides oxygen and
• Current bioactivity databases are increasing in size, with the question hydrogen distributions which can be visualised three-dimensionally
being how to exploit them • The chemical potential of water is computed using 3D-RISM and is linked
• Applications to Mode-of-Action analysis using in silico target prediction to the local affinity of protein sites towards water
will be presented • Here, we identify water site centres on which we can map the
• A prospective application is ligand design taking bioactivity information thermodynamic properties of water, and examine the idea of using water
against multiple receptors into account, for which experimental validation site free energy to infer water stability
will be presented Paul Labute, Chief Executive Officer, Chemical Computing
Andreas Bender, Lecturer for Molecular Informatics, Cambridge University Group
10.30 Morning Refreshments 15.40 Afternoon Tea
11.00 Can a better appreciation of statistics help and improve the field of 16.10 Improvements in docking performance with a new type of scoring
Molecular Modeling?
functions derived from molecular dynamics simulations of mixed solvents
• What should a toolbox of simple statistical techniques look like for a
molecular modeler? • Theoretical approaches for the representation of the solvent effect on
• Address the issue of method validation given the data typically available structure and reactivity
• Describe some of the advances other fields have • Discussion into the different methods available for analysis
made using modern statistical methods • Challenges in computational approaches and how to overcome them
Anthony Nicholls, CEO, OpenEye Software Xavier Barril, ICREA Research Professor, University of Barcelona
11.40 CADD applied to protein therapeutics 16.50 Water network perturbation in Structure-Based Drug Design:
• Application to Ab humanization How far can we go?
• Application to Ab stabilization • Recent efforts in the computational evaluation of the thermodynamic
• Application to affinity maturation properties of water molecules resulted in the development of new
• Application to novel formats promising in silico methods to evaluate the water role in ligand binding.
Nicolas Baurin, Lead Generation Group Head, Sanofi • GRID (Molecular Discovery), SZMAP (OpenEye), WaterMap (Schrödinger)
& 3D-RISM (Chemical Computing Group) used to evaluate the role of the
12.20 Protein-Ligand Recognition And How Out-of-the-Box Thinking Impacts solvent in protein function and druggability, structure-activity relationship
Drug Design elucidation, ligand free energy of binding prediction and ligand residence
• Diverse targets offer different structural insights. The PDB is a rich time evaluation.
source of Information • Test case applying the methods to the Adenosine A2A receptor, and an
• Unusual interactions can hint the next design steps (some of them are extension exploiting a recursive partitioning method (Random Forest)
not so obvious) Andrea Bortolato, Senior Computational Chemist, Heptares
• Intrinsic flexibility footprints and their relevance towards allosteric inhibition
Jose Duca, Head of Computer-Aided Drug Discovery, Novartis 17.30 Chairman’s Closing Remarks
13.00 Networking Lunch 17.40 Close of Day One
14.20 Keynote Address: Drug Design for Antivirals: Structure - and 17.45 The first day of the conference will be followed
ligand-based approaches to deal with resistance by a Networking Drinks Reception hosted by
• Structure-based design of HIV protease inhibitors has led to broadly Chemical Computing Group
active compounds. The resistance profile is often difficult to understand
and better predictive structural modeling is needed. 19.15 End of Drinks Reception
Register online at www.drug-design.co.uk • Alternatively fax y
Sponsored by
Chemical Computing Group provides state of the art drug discovery software. MOE delivers leading applications in protein modeling, combinatorial library
design and focusing, QSAR, bio and chemoinformatics and structure based drug design. Platform independent application source code and an embedded
programming language are also included, making MOE the most complete and flexible solution available. PSILO is also available for protein-ligand
structural information storage and promulgation. For more information please visit www.chemcomp.com
Intelligent Pharma offers different services in computational aided drug discovery. Our molecular modeling department carries out research projects to
help your team design and develop new drugs using our computational chemistry expertise. Our specialists use Intelligent Pharma's technologies which
include HELIOS, SELENE, MEDEA and CHIRON as well as other 3rd party software. www.intelligentpharma.com
OpenEye Scientific Software is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg,
France and Tokyo, Japan. It was founded in 1997 to develop large-scale software for drug design and molecular modeling with a primary focus on virtual
screening and lead-hopping. The OpenEye software is designed for scientific rigor, speed, scalability and platform independence. Areas of expertise
include cheminformatics, conformer generation, docking, shape comparison, electrostatics, crystallography and visualization. OpenEye makes most of
its technology available as toolkits - programming libraries suitable for custom development. For further information on the company and its products,
see www.eyesopen.com
Supported by

3. design.co.uk Day Two | Tuesday 19th February 2013
8.30 Re-registration and Coffee A Focus on Protein-Protein Interactions and GPCR
9.00 Chairman's Opening Remarks 14.00 Prolonged target binding and rebinding as mechanisms to enhance
John Mathias, Head of Medicinal Chemistry – Inflammation and duration of drug action
Remodelling, Pfizer • The influence of dissociation rate on drug efficacy and duration of action
• Modelling restricted diffusion in micro-anatomic structures and introducing
Developments in Lead Discovery and Drug Design the concept of drug rebinding and its influence on duration of action
• Enhancing the likelihood of rebinding by optimising affinity for the local
9.10 Using Structure-Based Drug Design to Identify Novel Oral & Inhaled p38 target environment
Inhibitors for COPD • How these phenomena may complicate interpretation of the
• Application of structure-based drug design in the identification and pharmacology of new drugs
optimization of a platform of oral & inhaled p38 inhibitors currently
undergoing clinical development for the treatment of COPD Steven Charlton, Director, Receptor Biology, Novartis
• Use of co-crystal structures to guide different design strategies for oral &
inhaled delivery 14.35 Design of Libraries Targeting Protein-Protein Interfaces
• Optimising slow onset/offset binding kinetics to enhance duration of drug action • Rational design of PPI disruptors
• Current clinical development - results & status • Results of biological profiling
John Mathias, Head of Medicinal Chemistry – Inflammation and • PPI disruptors with favourable physicochemical properties
Remodelling, Pfizer • New approaches of identifying druggable PPIs
Harald Mauser, Senior Scientist, Roche
9.45 Discovery of PI3K p110β isoform inhibitors through structure-based
fragment evolution 15.10 Drug binding and subtype selectivity in G-protein-coupled receptors
• Structure-based evolution of original fragment hits resulting in • The development of small molecule ligands that selectively act on one of
identification of novel potent inhibitor the five mAChR subtypes (M1–M5) has proven extremely challenging,
• A summary of tactics and results from the initial fragment-based virtual primarily owing to the high degree of sequence similarity in the
screening transmembrane core of these receptors
• Structure-based hypotheses to improve potency and PI3K isoform • We characterized the pathway by which drugs bind to and dissociate from
selectivity the M2 and M3 receptors using long timescale molecular dynamics
• A focus on in silico, in vitro and in vivo data to support various design sets simulations
Fabrizio Giordanetto, Principal Scientist, AstraZeneca • These simulations suggest a metastable drug-binding site in the
extracellular vestibule of both receptors, and also provide a potential
10.20 Morning Coffee rationale for the slower dissociation rates of certain M3 antagonists
10.50 Computational Structure Activity Relationship Approaches to Help in Hit to • Our findings may facilitate the design of improved subtype-selective
Lead Optimization therapeutics targeting these critical receptors
• Computational methods for Hit optimization Albert Pan, Research Scientist, D E Shaw Research
• Statistical and structure based approaches to determine molecular
properties 15.45 Afternoon Tea
• Molecules design using SAR
• Case study – Anti-infective Hit to Lead optimization 16.10 Reverse Pharmacology - Predicting cellular and in vivo pharmacology
• Case study – Cardiovascular System Hit identification from binding events
Jascha Blobel, Product Manager, Intelligent Pharma • The availability of isolated receptor conformations in active and inactive
states opens the door to the concept of ‘reverse pharmacology’, whereby
11.30 Kinetic and Thermodynamic Signatures: How can they influence Hit and the functional pharmacology of ligands can be characterised in a system-
Lead Optimization? independent manner by their affinity for a pair (or set) of GPCR
• Biophysical methods in drug discovery and their use to facilitate decisions conformations
• Why do we work with Kinetics data? • Rationalisation of the pharmacology observed by ligand docking into the
• How can kinetic data influence in drug discovery projects known crystal structures of the A2A receptor: e.g., inverse agonists vs
• Use of thermodynamic binding signatures in hit optimization. Current neutral antagonists
status of use and next steps to come • The promise of predicting cellular and in vivo pharmacology of GPCR
Mathias Frech, Director, Molecular Interactions & Biophysics, Merck ligands using this ‘reverse pharmacology’ approach on the basis of affinity
constants or even free energy of binding calculations
12.05 Keynote Address: OpenPHACTS: data integration for all
• A public-private partnership under the Innovative Medicines Initiative (IMI) Benjamin Tehan, Senior Computational Chemist, Heptares
involving large Pharma, academics and SMEs
• An open infrastructure based on semantic technologies for the 16.50 Interfering with protein-protein interactions
integration of pharmacological data in the life sciences • What libraries can be used for screening?
• Development of the platform driven by a prioritised set of “real life” drug • Is there a need to design focused libraries for the target
discovery questions • How do fragment approaches effect interactions
• Addressing some key challenges: sustainability, provenance, licensing, Gyorgy Keseru, Manager, Discovery Chemistry, Gedeon Richter
private data
Andrew Leach, Director of Computational Chemistry, GSK 17.30 Chairman’s Closing Remarks
12.40 Networking Lunch 17.40 Close of Day One
your registration to +44 (0)870 9090 712 or call +44 (0)870 9090 711
Who should attend this conference:
SPONSORSHIP AND EXHIBITION OPPORTUNITIES
This event is unmissable VPs, Directors, Heads, Senior Managers SMi offer sponsorship, exhibition, advertising and branding
and Pricnipal Scientists from the following departments: packages, uniquely tailored to complement your company’s
marketing strategy. Prime networking opportunities exist
to entertain, enhance and expand your client base within the
• Structure and Informatics • Drug Discovery & Design context of an independent discussion specific to your industry.
• Computer-Aided Drug Design • Target Discovery Should you wish to join the increasing number of companies
• Computational Chemistry • Translational Sciences benefiting from sponsoring our conferences please call:
Alia Malick on +44 (0) 20 7827 6168 or
• Cancer Research • Biophysics email: amalick@smi-online.co.uk
• Molecular Interaction • Screening
• Medicinal Chemistry • Clinical Development Want to know how you can get involved? Interested in
• Pharmacology • Structural Biology promoting your pharmaceutical services to this market?
Contact Margaret Mugema, SMi Marketing on
• Molecular Imaging • Crystallography +44 (0) 20 7827 6072 or email mmugema@smi-online.co.uk
• Neuroscience Chemistry • Medicinal Chemistry

4. HALF-DAY POST-CONFERENCE
AM WORKSHOP
9.00am – 12.30pm
Wednesday 20th February 2013
Copthorne Tara Hotel, London, UK
A: Fragment-Based Lead Discovery:
Issues and Applications
Workshop Leader:
Ben Davis, Research Fellow, Vernalis
In association with
Vernalis
Overview of workshop
With the expertise of the team from Vernalis, this unique
workshop will provide the perfect platform to discuss and
develop fragment based discovery strategies. This case-study
led session will present attendees with success stories to learn
from and adapt into their own drug discovery systems. With
structure-based drug development playing a larger and more
important role in drug design this workshop is not to be missed.
Programme
8.30 Registration and Coffee
9.00 Welcome and Introductions
9.10 Overview and Perspective
• Current technologies in fragment-based lead
discovery
• Discussing lead discovery for more complex classes
of therapeutic targets
9.45 Case Studies
• Success Stories - highlighting the importance of
structure-based technology in drug design
• Problems encountered - how to overcome them?
10.30 Morning Coffee
11.00 Applications and Issues
• Techniques to improve drug design strategies
• Characterising receptor:ligand interactions
• Preparing for the future of drug design
11.50 Discussion Session
12.30 Close of Workshop
About the workshop host
Ben Davis, Research Fellow, Vernalis
Dr Ben Davis studied protein folding by NMR for his PhD with
Professor Alan Fersht at Cambridge University Chemical
Laboratory, before moving to Dr Paul Driscoll’s NMR group at
University College London where he worked in protein-ligand
interactions in collaboration with Yamanouchi Pharmaceutical
Company. In 1998 he joined RiboTargets, a biotech company
formed out of the Laboratory of Molecular Biology in Cambridge,
where he worked on applying structure based drug discovery
techniques to a variety of RNA and protein targets. In 2003
RiboTargets merge with Vernalis Plc, and focussed research
towards protein targets. Since 2001, he has been heavily involved
in the development and application of fragment based lead
discovery technologies to a wide range of therapeutic targets.
About Vernalis
Vernalis is a world leader in structure and fragment-based drug
discovery, with an excellent track record for innovation and
delivery of clinical candidates in a range of therapeutic areas. We
have on product on the market, three programmes in Phase II
clinical trials and a broad pipeline of candidates derived from
successful collaborations with a number of global
pharmaceutical businesses and form our own research
activities.

5. HALF-DAY POST-CONFERENCE
PM WORKSHOP
13.30pm – 17.30pm
Wednesday 20th February 2013
Copthorne Tara Hotel, London, UK
B: Binding kinetics for Drug Design: the
Molecular and Structural Perspective
Workshop Leaders:
Xavier Barril, ICREA Research Professor,
University of Barcelona
In association with
ICREA
Overview:
This unique workshop will explore the latest developments in
Structure-Kinetic Relationships and explore the importance of
binding kinetics on pharmacological responses. Led by Xavier
Barril, this exciting event will focus on current methods to study
and analyse kinetics as well as understand structural
determinants of binding kinetics. This case-study and discussion
led workshop will be a perfect forum for discussing the key
developments in structure kinetic relationships in the drug design
process with key industry professionals.
Why you should attend:
• Learn the importance of kinetics on pharmacological
responses and the drug-design process
• Consider the latest developments in studying kinetics;
focussing on different rate constants and thermodynamic
parameters
• Understand and predict potential obstacles in structural
determinants and discuss how best to prepare and avoid them
• Network with key industry professionals
• Utilize the experience of an expert in the field
13.30 Registration & Coffee
14.00 Welcome & Introductions
14.10 Binding Kinetics: importance in Drug Design
• Introduction to binding kinetics
• Impact on pharmacological response
14.40 Studying Kinetics: Methods and Basic Concepts
• Measuring kinetic parameters
• Macroscopic vs. Microscopic rate constants
• Relationship with Thermodynamic parameters
• What does association/dissociation look like?
15.30 Afternoon Tea
15.50 Structural Determinants of Binding Kinetics
• Structural elements affecting on-rates
• Trapping mechanisms decreasing off-rates
• Binding coupled to rare events
16.50 Case Study and Discussion Session
• Understanding (and predicting) kinetics in practice
17.20 Close of Workshop
About the workshop host:
Xavier Barril is an ICREA Research Professor at Barcelona
University’s School of Pharmacy. His research focuses on the
discovery of bioactive molecules exploiting unusual mechanisms
of action through a combined use of computational and
experimental techniques. In parallel, his group develops new
computational tools to tackle such tough targets and strives to
improve the molecular understanding of pharmacologically
important biological events. Prof. Barril received his Ph.D. from the
University of Barcelona in 2001 for theoretical studies on the
ligand-receptor molecular recognition process. He then joined the
Applications Modelling team at Vernalis (Cambridge, UK), where
he was involved in a range of projects, mainly in the oncology area,
including the discovery and optimization of Hsp90 inhibitors
currently undergoing Phase II clinical trials (licensed to Novartis).
In 2005 he was appointed ICREA Research Professor and joined
Barcelona University’s School of Pharmacy. He has co-authored
50 scientific publications, including research papers, reviews and
book chapters, as well as 7 patents.
About ICREA:
ICREA, the Catalan Institution for Research and Advanced Studies,
is a foundation supported by the Catalan Government whose aim
is to recruit top scientists for the Catalan R&D system. The
University of Barcelona is the largest public institution of higher
education in Catalonia as well as the principal centre of university
research in Spain.

6. ADVANCES AND PROGRESS IN DRUG DESIGN
Conference: Monday 18th and Tuesday 19th February 2013, Copthorne Tara Hotel, London, UK Workshops: Wednesday 20th February 2013, London, UK
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www.drug-design.co.uk
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