Friedemann SchmidtResearch ScientistSanofi

Herman van VlijmenSenior Director, Molecular SciencesJohnson & Johnson

Fabrizio GiordanettoPrincipal ScientistAstraZeneca

Steven CharltonDirector, Receptor BiologyNovartis

Mathias FrechDirector, Molecular Interactions & BiophysicsMerck

REGISTER BY 31ST OCTOBER AND RECEIVE A £300 DISCOUNTREGISTER BY 30TH NOVEMBER AND RECEIVE A £100 DISCOUNT

www.drug-design.co.uk Register online and receive full information on all of SMi’s conferencesAlternatively fax your registration to +44 (0) 870 9090 712 or call +44 (0) 870 9090 711

Andrew LeachDirector of Computational ChemistryGSK

Jose DucaHead of CADDNovartis

John MathiasHead of Medicinal ChemistryPfizer

Albert Pan,Research ScientistD E Shaw Research

Harald MauserSenior ScientistRoche

KEY SPEAKERS INCLUDE:

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

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

Sponsored by

PLUS TWO INTERACTIVE HALF-DAY POST-CONFERENCE WORKSHOPSWednesday 20th February 2013, Copthorne Tara, London, UK

A: Fragment-Based Lead Discovery: Issues and Applications

Workshop Leader: Ben Davis, Research Fellow, Vernalis

9.00am – 12.30pm

B: Binding kinetics for Drug Design: theMolecular and Structural Perspective

Workshop Leaders:Xavier Barril, ICREA Research Professor, University of Barcelona

1.30pm-5.00pm

Register online at www.drug-design.co.uk • Alternatively fax y

Advances & Progress in Drug Design 2013Day One | Monday 18th February 2013 www.drug-d

8.30 Registration and Coffee

9.00 Chairman’s Opening RemarksJohn Mathias, Head of Medicinal Chemistry – Inflammation andRemodelling, Pfizer

Statistical Issues and Novel Approaches in CADD

9.10 Predictive in-silico off-target profiling in drug discovery• Data-driven computational approaches to polypharmacology• Practical relevance to address compound selectivity and off-target related

effects in lead discovery and optimization• Chances and limits: Domain of applicability• Multi-criteria compound optimizationFriedemann Schmidt, Senior Scientist, Drug Design, Sanofi

9.50 Computational Approaches to Polypharmacology and Mode-of-Action Analysis• 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 validationwill be presented

Andreas Bender, Lecturer for Molecular Informatics, Cambridge University

10.30 Morning Refreshments

11.00 Can a better appreciation of statistics help and improve the field ofMolecular Modeling?• 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 methodsAnthony Nicholls, CEO, OpenEye Software

11.40 CADD applied to protein therapeutics• Application to Ab humanization• Application to Ab stabilization• Application to affinity maturation• Application to novel formatsNicolas Baurin, Lead Generation Group Head, Sanofi

12.20 Protein-Ligand Recognition And How Out-of-the-Box Thinking ImpactsDrug Design• Diverse targets offer different structural insights. The PDB is a rich

source of Information• Unusual interactions can hint the next design steps (some of them are

not so obvious)• Intrinsic flexibility footprints and their relevance towards allosteric inhibitionJose Duca, Head of Computer-Aided Drug Discovery, Novartis

13.00 Networking Lunch

14.20 Keynote Address: Drug Design for Antivirals: Structure - and ligand-based approaches to deal with resistance• Structure-based design of HIV protease inhibitors has led to broadly

active compounds. The resistance profile is often difficult to understandand better predictive structural modeling is needed.

• Proteochemometric modeling is a computational technology thatsimultaneously uses activity data of multiple compounds on multipletargets. This technology was applied to two large datasets of non-nucleosideHIV reverse transcriptase inhibitors and resulted in improved predictions.

• Water molecules are important in the binding of small molecules to proteintargets. WaterMap calculations were used to analyze the SAR of Hepatitis CNS5a inhibitors, and provided new insights into the activity of thesecompounds

Herman Van Vlijmen, Senior Director, Molecular Science, Johnson & Johnson

Binding Site Solvent Analysis

15.00 Water Placement and Water Site Free Energy: Extending the 3D-RISMSolvent Analysis• Placement of water molecules provides rationalisation of ambiguous

SAR and focuses synthetic efforts• Solution of modified 3D-RISM set of equations provides oxygen and

hydrogen distributions which can be visualised three-dimensionally• The chemical potential of water is computed using 3D-RISM and is linked

to the local affinity of protein sites towards water• Here, we identify water site centres on which we can map the

thermodynamic properties of water, and examine the idea of using watersite free energy to infer water stability

Paul Labute, Chief Executive Officer, Chemical Computing Group

15.40 Afternoon Tea

16.10 Improvements in docking performance with a new type of scoringfunctions derived from molecular dynamics simulations of mixed solvents• 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 themXavier Barril, ICREA Research Professor, University of Barcelona

16.50 Water network perturbation in Structure-Based Drug Design: How far can we go?• Recent efforts in the computational evaluation of the thermodynamic

properties of water molecules resulted in the development of newpromising 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 thesolvent in protein function and druggability, structure-activity relationshipelucidation, ligand free energy of binding prediction and ligand residencetime evaluation.

• Test case applying the methods to the Adenosine A2A receptor, and anextension exploiting a recursive partitioning method (Random Forest)

Andrea Bortolato, Senior Computational Chemist, Heptares

17.30 Chairman’s Closing Remarks

17.40 Close of Day One

17.45 The first day of the conference will be followed by a Networking Drinks Reception hosted by Chemical Computing Group

19.15 End of Drinks Reception

Chemical Computing Group provides state of the art drug discovery software. MOE delivers leading applications in protein modeling, combinatorial librarydesign and focusing, QSAR, bio and chemoinformatics and structure based drug design. Platform independent application source code and an embeddedprogramming language are also included, making MOE the most complete and flexible solution available. PSILO is also available for protein-ligandstructural 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 tohelp your team design and develop new drugs using our computational chemistry expertise. Our specialists use Intelligent Pharma's technologies whichinclude 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 virtualscreening and lead-hopping. The OpenEye software is designed for scientific rigor, speed, scalability and platform independence. Areas of expertiseinclude cheminformatics, conformer generation, docking, shape comparison, electrostatics, crystallography and visualization. OpenEye makes most ofits technology available as toolkits - programming libraries suitable for custom development. For further information on the company and its products,see www.eyesopen.com

Sponsored by

Supported by

your registration to +44 (0)870 9090 712 or call +44 (0)870 9090 711

Day Two | Tuesday 19th February 2013design.co.uk

8.30 Re-registration and Coffee

9.00 Chairman's Opening RemarksJohn Mathias, Head of Medicinal Chemistry – Inflammation andRemodelling, Pfizer

Developments in Lead Discovery and Drug Design

9.10 Using Structure-Based Drug Design to Identify Novel Oral & Inhaled p38Inhibitors for COPD• Application of structure-based drug design in the identification and

optimization of a platform of oral & inhaled p38 inhibitors currentlyundergoing 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 & statusJohn Mathias, Head of Medicinal Chemistry – Inflammation andRemodelling, Pfizer

9.45 Discovery of PI3K p110β isoform inhibitors through structure-basedfragment evolution • 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 PI3K isoform

selectivity• A focus on in silico, in vitro and in vivo data to support various design setsFabrizio Giordanetto, Principal Scientist, AstraZeneca

10.20 Morning Coffee

10.50 Computational Structure Activity Relationship Approaches to Help in Hit toLead Optimization • 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 identificationJascha Blobel, Product Manager, Intelligent Pharma

11.30 Kinetic and Thermodynamic Signatures: How can they influence Hit andLead Optimization?• Biophysical methods in drug discovery and their use to facilitate 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. Currentstatus of use and next steps to come Mathias Frech, Director, Molecular Interactions & Biophysics, Merck

12.05 Keynote Address: OpenPHACTS: data integration for all• 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 dataAndrew Leach, Director of Computational Chemistry, GSK

12.40 Networking Lunch

A Focus on Protein-Protein Interactions and GPCR

14.00 Prolonged target binding and rebinding as mechanisms to enhanceduration of drug action• 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 drugsSteven Charlton, Director, Receptor Biology, Novartis

14.35 Design of Libraries Targeting Protein-Protein Interfaces• Rational design of PPI disruptors• Results of biological profiling• PPI disruptors with favourable physicochemical properties• New approaches of identifying druggable PPIs Harald Mauser, Senior Scientist, Roche

15.10 Drug binding and subtype selectivity in G-protein-coupled receptors• 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 thetransmembrane core of these receptors

• We characterized the pathway by which drugs bind to and dissociate fromthe M2 and M3 receptors using long timescale molecular dynamicssimulations

• These simulations suggest a metastable drug-binding site in theextracellular vestibule of both receptors, and also provide a potentialrationale for the slower dissociation rates of certain M3 antagonists

• Our findings may facilitate the design of improved subtype-selectivetherapeutics targeting these critical receptors

Albert Pan, Research Scientist, D E Shaw Research

15.45 Afternoon Tea

16.10 Reverse Pharmacology - Predicting cellular and in vivo pharmacologyfrom binding events• The availability of isolated receptor conformations in active and inactive

states opens the door to the concept of ‘reverse pharmacology’, wherebythe functional pharmacology of ligands can be characterised in a system-independent manner by their affinity for a pair (or set) of GPCRconformations

• Rationalisation of the pharmacology observed by ligand docking into theknown crystal structures of the A2A receptor: e.g., inverse agonists vsneutral antagonists

• The promise of predicting cellular and in vivo pharmacology of GPCRligands using this ‘reverse pharmacology’ approach on the basis of affinityconstants or even free energy of binding calculations

Benjamin Tehan, Senior Computational Chemist, Heptares

16.50 Interfering with protein-protein interactions• What libraries can be used for screening?• Is there a need to design focused libraries for the target• How do fragment approaches effect interactionsGyorgy Keseru, Manager, Discovery Chemistry, Gedeon Richter

17.30 Chairman’s Closing Remarks

17.40 Close of Day One

SPONSORSHIP AND EXHIBITION OPPORTUNITIESSMi offer sponsorship, exhibition, advertising and brandingpackages, uniquely tailored to complement your company’smarketing strategy. Prime networking opportunities exist

to entertain, enhance and expand your client base within thecontext of an independent discussion specific to your industry.Should you wish to join the increasing number of companies

benefiting from sponsoring our conferences please call: Alia Malick on +44 (0) 20 7827 6168 or

email: amalick@smi-online.co.uk

Want to know how you can get involved? Interested inpromoting your pharmaceutical services to this market?

Contact Margaret Mugema, SMi Marketing on +44 (0) 20 7827 6072 or email mmugema@smi-online.co.uk

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

Who should attend this conference:This event is unmissable VPs, Directors, Heads, Senior Managersand Pricnipal Scientists from the following departments:

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

HALF-DAY POST-CONFERENCE AM WORKSHOP

9.00am – 12.30pmWednesday 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

Overview of workshopWith the expertise of the team from Vernalis, this uniqueworkshop will provide the perfect platform to discuss anddevelop fragment based discovery strategies. This case-studyled session will present attendees with success stories to learnfrom and adapt into their own drug discovery systems. Withstructure-based drug development playing a larger and moreimportant role in drug design this workshop is not to be missed.

Programme8.30 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 withProfessor Alan Fersht at Cambridge University ChemicalLaboratory, before moving to Dr Paul Driscoll’s NMR group atUniversity College London where he worked in protein-ligandinteractions in collaboration with Yamanouchi PharmaceuticalCompany. In 1998 he joined RiboTargets, a biotech companyformed out of the Laboratory of Molecular Biology in Cambridge,where he worked on applying structure based drug discoverytechniques to a variety of RNA and protein targets. In 2003RiboTargets merge with Vernalis Plc, and focussed researchtowards protein targets. Since 2001, he has been heavily involvedin the development and application of fragment based leaddiscovery technologies to a wide range of therapeutic targets.

About VernalisVernalis is a world leader in structure and fragment-based drugdiscovery, with an excellent track record for innovation anddelivery of clinical candidates in a range of therapeutic areas. Wehave on product on the market, three programmes in Phase IIclinical trials and a broad pipeline of candidates derived fromsuccessful collaborations with a number of globalpharmaceutical businesses and form our own researchactivities.

Vernalis

HALF-DAY POST-CONFERENCE PM WORKSHOP

13.30pm – 17.30pmWednesday 20th February 2013

Copthorne Tara Hotel, London, UK

B: Binding kinetics for Drug Design: theMolecular 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 inStructure-Kinetic Relationships and explore the importance ofbinding kinetics on pharmacological responses. Led by XavierBarril, this exciting event will focus on current methods to studyand analyse kinetics as well as understand structuraldeterminants of binding kinetics. This case-study and discussionled workshop will be a perfect forum for discussing the keydevelopments in structure kinetic relationships in the drug designprocess 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 thermodynamicparameters

• Understand and predict potential obstacles in structuraldeterminants 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 BarcelonaUniversity’s School of Pharmacy. His research focuses on thediscovery of bioactive molecules exploiting unusual mechanismsof action through a combined use of computational andexperimental techniques. In parallel, his group develops newcomputational tools to tackle such tough targets and strives toimprove the molecular understanding of pharmacologicallyimportant biological events. Prof. Barril received his Ph.D. from theUniversity of Barcelona in 2001 for theoretical studies on theligand-receptor molecular recognition process. He then joined theApplications Modelling team at Vernalis (Cambridge, UK), wherehe was involved in a range of projects, mainly in the oncology area,including the discovery and optimization of Hsp90 inhibitorscurrently undergoing Phase II clinical trials (licensed to Novartis).In 2005 he was appointed ICREA Research Professor and joinedBarcelona University’s School of Pharmacy. He has co-authored50 scientific publications, including research papers, reviews andbook 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 aimis to recruit top scientists for the Catalan R&D system. TheUniversity of Barcelona is the largest public institution of highereducation in Catalonia as well as the principal centre of universityresearch in Spain.

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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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