04.02.12 3rd SM Conference on Drug Design, The Hatton, London

------------
 Date: Tue, 16 Dec 2003 10:19:49 -0000
 From: Tracey Huggett <tracey.huggett/at/smiconferences.co.uk>
 To: Ms Jan Labanowski <jkl/at/ccl.net>
 Subject: Drug Design
 Don't miss SMi's 3rd annual Conference on...
 Drug Design
 23rd & 24th February 2004
 The Hatton, London
 Sponsored by: Chemical Computing Group
               Openeye Scientific Software
 	          Accelrys
 ** PLUS A FULL DAY POST-CONFERENCE WORKSHOP **
 High-Throughput Molecular Docking - Led by: Wyeth, Pharmacia, Structural
 GenomiX & CCDC
 25th February 2004, The Hatton London
 DRINKS RECEPTION SPONSORED BY: CHEMICAL COMPUTING GROUP
 http://www.smi-online.co.uk/goto/drugd8.asp?emref=M36ER85000254
 ** DISCOUNTS AVAILABLE**
 1) Save #100 when booking on to both Conference and Post-Conference Workshop
 2) Academics receive a discount of 50% off Conference price
 Proof of status to be sent with registration.
 3) Group Booking discounts are available. Contact Lucy Potucek on tel:
 +44 (0) 20 7827 6168 or mailto:lpotucek/at/smi-online.co.uk for further details
 Please quote your unique contact code:
 Dear ,
 SMi has received ongoing feedback over the last two years from those at the
 very forefront of this challenging field, and this enables us to bring you
 this Conference to keep you on the cutting edge of drug design
 developments.
 At this key stage in the revolution of the drug design industry, SMi have
 recognised the need to evaluate these advances and provide a stepping stone
 for further developments. This Conference aims to include presentations on
 the latest developments in protein drug design and dealing with flexible
 structures, fragment-based drug design, integrative processes for drug
 design and the latest update on computational and combinatorial techniques.
 We will also look at how drug design fits into the drug discovery process.
 A unique opportunity to learn from leading industry experts including:
 * Dr Alexander Alex, Head, Computational Chemistry, Pfizer
 * Dr Pieter Stouten, Senior Research Advisor & Head, Computational
 Sciences, Pharmacia
 * Dr Richard Lewis, Head, European Computer-Aided Drug Design, Eli Lilly
 * Dr Steven Muchmore, Group Leader, Abbott Laboratories
 * Dr Jonathan Mason, Group Director, Molecular Informatics, Structure &
 Design, Pfizer
 * Dr Andrew Davis, Associate Director, Physical & Metabolic Science, Senior
 Principal Scientist, AstraZeneca
 * Dr Wolfgang Sauer, Head, Computational Chemistry, Serono
 * Dr Jeff Blaney, Vice President, Computational Chemistry, Structural
 GenomiX
 * Dr Keith Wilson, Vice President, Structural Chemistry & Business
 Development, Syrrx
 BENEFITS OF ATTENDING:
 FUNDAMENTAL ISSUES IN DESIGN: Explore the key issues, trends and
 technologies in drug design
 VIRTUAL SCREENING: Discover how new in silico techniques are helping to
 meet the needs of a lead-hungry industry
 STRUCTURE-BASED DRUG DESIGN: Examine how the cutting edge techniques are
 being used to advance drug discovery
 EXPLOITING PROTEIN STRUCTURES: Learn how to make good use of all available
 structural information
 INTEGRATED DESIGN: Assess how the various processes in drug design are
 being integrated to increase efficiency
 NETWORK WITH KEY EXPERTS: Discuss and exchange ideas with leaders in the
 field
 Please scroll down to view the full Conference Agenda.
 Day One   23rd February 2004
 8.30 Registration & Coffee
 9.00 Chairman's Opening Remarks
 Dr Harren Jhoti, Chief Scientific Officer, Astex Technology
 FUNDAMENTAL ISSUES IN DRUG DESIGN
 9.10 What are the developments in the drug design industry?
 * The number of drug targets continues to increase: identifying which are
 the most promising
 * Meeting all the requirements of a successful drug: a difficult task
 * The need to reduce the rate of failure, particularly at the clinical
 stages
 * The move towards an integrated approach to drug design
 * What are the future prospects for drug design?
 Dr Alexander Alex, Head, Computational Chemistry & Dr Jonathan Mason, Group
 Director, Molecular Informatics, Structure & Design, Pfizer
 DECISION SUPPORT FOR DRUG DESIGN
 9.40 Learning from the past, living in the future
 * The need for good decisions: the cost of bad ones
 * Learning from the history of drug discovery
 * What makes a good target?
 * What makes a good lead?
 * Datamining the pharmaceutical industries experience of medicinal chemistry
 * What is the role of protein structure?
 Dr John Overington, Senior Vice President, Drug Discovery, Inpharmatica
  RATIONAL  DRUG DESIGN - REALITY OR SCIENCE FICTION?
 10.20 Can CADD finally live up to its name?
 * Medicinal chemistry programmes start with target selection
 * Computationally-driven lead discovery: what matters most?
 * Are virtual drugs better than real ones?
 * Just good or good enough?
 * Getting the balance right
 Dr Wolfgang Sauer, Head, Computational Chemistry, Serono
 11.00 Morning Coffee
 LEAD GENERATION AND VIRTUAL SCREENING TECHNOLOGIES
 STRUCTURE-BASED SCREENING IN LEAD DISCOVERY
 11.40 Scaffold-Based Drug DiscoveryTM
 * Large capacity co-crystallography
 * Optimising scaffold discovery for chemistry
 * Structure-based library design with optimal scaffolds
 * Structure-based optimisation of PK
 * In vivo studies with scaffold-based leads
 Michael Milburn, Senior Vice President, Research, Plexxikon
 ACCELERATING THE PROCESS FROM IN SILICO IDEAS TOWARDS LEAD MOLECULES
 12.20 Or how to create value
 * Overview: the number of promising in silico screening methods has
 increased significantly
 * The efficiency and proof of an in silico screening method from real
 compounds tested in biology
 * The transition from in silico to wet chemistry: what is critical?
 * The  fuel  of in silico screening: chemical spaces that are available or
 can be synthesised
 * The implementation of a seamless and efficient idea to compound process
 Dr Lutz Weber, Chief Executive Officer, Morphochem
 1.00 Networking Lunch
 AUTOMATED DE NOVO DESIGN
 2.20 Structure-based and ligand-based design formats
 * SkelGen: a universal engine for de novo chemical structure generation
 * Strategies and constraints for de novo design
 * De novo structure-based design
 * De novo ligand-based design
 * De novo chemotype switching and synthetic sense
 Dr Philip Dean, Chief Scientific Officer, De Novo Pharmaceuticals
 NOVEL STRUCTURE-BASED LEAD GENERATION
 3.00 Structure-based fragment screening against protein kinases and
 proteases
 * High-throughput x-ray crystallography for fragment screening
 * Choosing the right fragments to screen
 * Large-scale docking of fragment libraries
 * Progress to date
 Dr Chris Murray, Director, Computational Chemistry & Informatics, Astex
 Technology
 3.40 Afternoon Tea
 APPLICATION OF LIGAND DOCKING PROGRAMS IN DRUG DISCOVERY
 4.00 Sensitive dependence on program, search algorithm, scoring function
 and data set
 * Evaluation and side-by-side comparison of 6 commercial programs: FlexX,
 GOLD, ICM, LigandFit, NWU-Dock and QXP
 * RMS deviations from the crystal structure, not a good measure of docking
 quality
 * To improve pose prediction: focus on scoring functions rather than search
 algorithms
 * Protein flexibility and water molecules are important
 * Targeting protein-protein interactions by combining virtual and
 biophysical screening
 Dr Pieter Stouten, Senior Research Advisor & Head, Computational Sciences,
 Pharmacia Italia, Pfizer Group
 SUCCESSFUL LIGAND DOCKING RELIES ON KNOWLEDGE OF THE BINDING SITE
 4.40 Assessment of protein ligand docking parameters based on the
 classification of binding site
 * Binding site shape and volume determine the extent of the docking search
 problem
 * Why do we need control ligands and what do they predict?
 * How do you pull out the right poses with the right scoring function
 * The trade off between accuracy and time
 * The false positive problem
 Dr Scott Kahn, Chief Scientific Officer, Accelrys
 5.20 EVALUATING SCORING FUNCTIONS WITH FRED
 * Physics base scoring functions : PB, MMFF
 * Heuristic scoring functions : Chemscore, ScreenScore, PLP
 * Smooth scoring functions based on gaussian functions
 Dr Mark McGann, Principal Developer, Docking Software, OpenEye Scientific
 Software
 6.00 Chairman s Closing Remarks and Close of Day One
 6.10 DRINKS RECEPTION: In association with Chemical Computing Group
 Day Two   24th February 2004
 8.30 Re-registration & Coffee
 9.00 Chairman's Opening Remarks
 Dr Vincent Mikol, Head, Structural Biology & Molecular Modelling, Aventis
 DOES VIRTUAL SCREENING ACTUALLY WORK?
 9.10 The struggle with proof of principal
 * Is the virtual screening experiment properly
 validated?
 * Do we get the results due to the program
 working as we hope?
 * Why are there so few validated results
 published?
 Dr Steven Muchmore, Group Leader, Abbott Laboratories
 ISSUES AND CASE STUDIES IN STRUCTURE-BASED DRUG DESIGN
 FASTTM STRUCTURE-DRIVEN LEAD DISCOVERY AND OPTIMIZATION
 9.40 Structure-based drug discovery for protein kinases
 * Gene to protein technology platform
 * Kinase structure pipeline
 * Parallel lead generation and optimisation
 * Structure-biased library design
 * Designing for selectivity, not just affinity
 Dr Jeff Blaney, Vice President, Computational Chemistry, Structural GenomiX
 HOW TO HIT A MOVING TARGET
 10.20 Practical considerations for the structure-based design of kinase
 inhibitors
 * Kinases as targets for structure-based drug design
 * Virtual screening for P38 kinase inhibitors
 * Conformational flexibility and the discovery of selective P38 kinase
 inhibitors
 * Conformational flexibility in Aurora kinase
 * The use of non-classical hydrogen bonds in designing kinase inhibitors
 Dr Ronald Knegtel, Group Leader, Molecular Modelling, Vertex
 11.00 Morning Coffee
 PHARMACOPHORE DOCKING
 11.40 An example of applications development in the Molecular Operating
 Environment (MOE)
 * Protein-ligand docking using MOE
 * Requirements to increase the speed and efficiency of ligand docking
 * Use of matching pharmacophore features on the ligand and in the receptor
 site
 * MOE as a development environment for this new tool
 Dr Steve Maginn, Director, Scientific Services, Chemical Computing Group
 STRUCTURE BASED-DRUG DESIGN OF DPP4 INHIBITORS
 12.20 From gene to multiple, diverse and clinical candidates in 15 months
 * Target selection and drug discovery strategy
 * Proven high-throughput crystallisation technology
 * Atomic structures of DPP4 and DPP4 family members
 * X-ray crystallography for lead optimisation
 * Fragment based design
 * Future prospects
 Dr Keith Wilson, Vice President, Structural Chemistry & Business
 Development, Syrrx
 1.00 Networking Lunch
 APPLICATION AND LIMITATIONS OF X-RAY CRYSTALLOGRAPHIC DATA IN
 STRUCTURE-BASED LIGAND AND DRUG DESIGN
 2.20 The distinction between ligand design and drug design
 * Case studies of successful, yet to be successful and not so successful
 structure-based drug design projects
 * Uncertainties in x-ray crystallographic models and the impact on
 structure-based design
 * Uncertainties and opportunities caused by flexibility of proteins
 * The complementarity of high-throughput screening and structure-based
 design
 Dr Andrew Davis, Associate Director, Physical & Metabolic Science, Senior
 Principal Scientist, AstraZeneca
 STRUCTURE-BASED DESIGN CONUNDRUMS
 3.00 Targets with multiple possible active sites
 * Native x-ray structures where complexes are difficult to obtain
 * Using NMR, fluorescence, point mutations and other methods to provide
 clues
 * Evaluation of multiple docking strategies
 * Application to several therapeutic areas
 Dr Alan Katz, Principal Research Scientist, Computational Chemistry, Wyeth
 3.40 Afternoon Tea
 THE ROLE OF PROPERTY MODELLING
 AUTOMATED ITERATIVE DESIGN
 4.00 How can we best use QSAR to drive drug discovery?
 * Combining de novo design, QSAR and medicinal chemistry
 * Translating established powerful models into novel chemical structures
 * How can we make all our models generally more interpretable and useful to
 the bench chemist?
 * What are the issues involved in extrapolating outside the training set?
 * How do we try to keep the proposed structures chemically sensible?
 Dr Richard Lewis, Head, European Computer-Aided Drug Design, Eli Lilly
 TOWARDS ACCURATE PREDICTION OF KEY ADMET PROPERTIES
 4.40 An assessment of the current state-of-the-art
 * The rise of early ADMET in drug discovery
 * Progress in developing in silico models for key ADMET properties
 * Examples of the application of models in drug discovery
 * Current obstacles to better predictions
 * Future directions
 Dr David Clark, Director, Computer-Aided Drug Design & Knowledge
 Management, Argenta Discovery
 5.20 Chairman's Closing Remarks and Close of Conference
 ** PLUS A FULL DAY POST-CONFERENCE WORKSHOP **
 High-Throughput Molecular Docking - Led by: Wyeth, Pharmacia, Structural
 GenomiX & CCDC
 25th February 2004, The Hatton London
 Workshop Leaders:
 Dr Juan Alvarez (Organizer), Associate Director, Computational Chemistry,
 Wyeth Research
 Dr Jeff Blaney, Vice President, Computational Chemistry, Structural GenomiX
 Dr Romano Kroemer, Senior Scientist, Molecular Modeling & Design, Pharmacia
 Dr Robin Taylor, Development Director, CCDC
 About the Workshop:
 Virtual Screening, in particular high-throughput molecular docking, has
 emerged as a complementary strategy to high-throughput screening as a means
 for identifying novel drug leads.  The increased robustness of
 computational algorithms and scoring functions, the availability of
 affordable, massive computational power, and the potential for timely
 structural elucidation of target molecules have provided unprecedented
 opportunities for this technology.  Combinatorial chemistry and genomics
 have created a compound and target rich environment whereby even the
 tremendous advances in assay automation, analytical sensitivity, and
 miniaturisation, which have enabled for the high-throughput screening (HTS)
 of huge chemical libraries, will not be sufficient to address the
 industry s needs.  Consequently, virtual screening has become a staple
 strategy in all major pharmaceutical companies and in many emerging
 pharmaceutical companies.
 The primary purpose of this interactive workshop is the identification and
 discussion of the critical issues related to using high-throughput
 molecular docking (HTMD) as a source for novel lead molecules.  Delegates
 will receive an overview of different algorithms and processes for
 effectively carrying out HTMD and gain a better understanding of:
 * Opportunities and limitations   what are realistic expectations for the
 type of molecules that can be identified?  What will I miss?  How does HTMD
 compare to HTS?
 * Ligand-related issues   selection, processing, perception
 * Target processing   waters, metals, cofactors
 * Docking schemes and scoring functions   speed vs accuracy, how should
 they be balanced?
 * Measuring performance   how should algorithms be validated?  How do I
 know if my virtual screen was  successful ?
 * Emerging technologies - target flexibility
 A full itinerary will be available shortly on our website
 www.smi-online.co.uk/drugd.asp
 About Your Workshop Leaders:
 Dr John Alvarez holds the position of Associate Director of Computational
 Chemistry in the Chemical and Screening Sciences Department of Wyeth
 Research, overseeing groups in Cambridge, MA; Pearl River, NY; Princeton,
 NJ; and Collegeville, PA.  He received his SB from MIT in Chemistry in 1986
 and his PhD from UCSF in Pharmaceutical Chemistry in 1992.  His graduate
 research focused on oxidative mechanisms of haemoproteins as well as the
 structure-based identification and optimisation of HIV-1 protease
 inhibitors.  He joined Genetics Institute in 1992, and after its
 acquisition by American Home Products became the Head of the Computational
 Group at Wyeth.  His current research efforts are focused around molecular
 docking and automated structure-based optimisation algorithms.
 Dr Jeff Blaney is the Vice President of Computational Chemistry. Jeff has
 19 years of experience in industrial drug discovery research, focusing on
 structure-based design, high-throughput docking, combinatorial library
 design, and chemical informatics. For the two years prior to joining SGX,
 Jeff was Executive Director, Chemical and Physical Sciences R&D at DuPont
 Pharmaceuticals Research Laboratories. From October 1997 until February
 2000 he was Vice President, Computational Chemistry at Metaphorics. From
 1992 until October 1997 Jeff was Director of Computational Chemistry and
 Biophysical Chemistry at Chiron Corporation. Jeff received a PhD in
 Pharmaceutical Chemistry from UCSF and a BA in Chemistry-Zoology from
 Pomona College.
 Dr Romano Kroemer is a Principal Research Scientist in Computational
 Chemistry at Pharmacia (Pfizer Group) in Milan, Italy. In 1993 he received
 his PhD in Chemistry from the University of Innsbruck, Austria, while he
 was working at the Sandoz (now Novartis) Research Institute in Vienna,
 Austria. After two years as a computational chemist with Sandoz he took up
 a position as Postdoctoral Research Assistant at the Physical and
 Theoretical Chemistry Laboratory at Oxford University, UK. In 1998 he
 became a Lecturer in Computational Chemistry at the University of London,
 UK, where he was in charge of his own research group. In 2001 he joined
 Pharmacia as a Computational Chemist. Currently his research efforts are
 focussed on evaluation and development of docking and scoring algorithms.
 Romano is the co-author of approximately 50 publications in computational
 chemistry.
 Dr Robin Taylor is currently Development Director at the Cambridge
 Crystallographic Data Centre, where he has responsibility for directing the
 development of life science and database software products. These include
 the well-known docking program GOLD. Prior to joining CCDC, he was leader
 of the Computational Chemistry Group at Zeneca Agrochemicals in the UK. He
 has degrees from the universities of Oxford and Cambridge.
 Drinks Reception Sponsor Information
 Chemical Computing Group provides state of the art drug discovery software.
 MOE delivers leading applications in protein modelling, 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.
 ** DISCOUNTS AVAILABLE**
 1) Save #100 when booking on to both Conference and Post-Conference Workshop
 2) Academics receive a discount of 50% off Conference price
 Proof of status to be sent with registration.
 3) Group Booking discounts are available. Contact Lucy Potucek on tel:
 +44 (0) 20 7827 6168 or mailto:lpotucek/at/smi-online.co.uk for further details
 Please quote your unique contact code:
 CONFERENCE PRICING:
 All Conference pricing now includes an Audio CD of the Conference
 (excluding those booking with a Academic Discount)
 Conference & Executive Briefing Fee: #1878.00 + VAT Total:#2206.65
 Conference only Fee: #1279.00 + VAT Total: #1502.83
 Executive Briefing only Fee: #699.00 +VAT Total: #821.33
 Conference delegates not wishing to receive the Audio CD of the Conference
 can deduct #211.50 (inc. VAT) from the pricing option listed above, which
 includes the two-day Conference.
 ACADEMIC DISCOUNT:
 Proof of status to be sent with registration.
 Conference & Executive Briefing: #1149.00 + VAT Total: #1350.08
 Conference Fee: #550.00 + VAT Total: #646.25
 Executive Briefing only Fee: #699.00 +VAT Total: #821.33
 SPONSORSHIP AND EXHIBITION OPPORTUNITIES:
 SMi offer sponsorship, exhibition, advertising and branding packages,
 uniquely tailored to complement your company's marketing strategy. Prime
 networking opportunities exist to entertain, enhance and expand your client
 base within the context 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 Trevor Day on
 tel: +44 (0) 20 7827 6074 or mailto:tday/at/smi-online.co.uk
 ACCOMMODATION SOLUTIONS:
 For accommodation solutions simply call our Reservations Team on
 tel: +44 (0) 870 9090 713 fax: +44 (0) 870 9090 714 or
 mailto:hotels/at/smi-online.co.uk and we will be happy to book a hotel to
 suit
 you.
 Yours sincerely
 Tracey Huggett
 SMi Conferences Ltd
 mailto:tracey.huggett/at/smiconferences.co.uk
 You are registered as: jkl/at/ccl.net
 Your unique contact code: M36 EM - RM 85000254
 SMi Group Ltd gathers and manages data in accordance with the Data
 Protection Act 1998. If you would prefer not to receive further email
 messages:
 If you do not wish to receive further email messages from SMi Group, please
 go to www.smi-online.co.uk/removals.asp
 Alternatively,
 1. Click on the Reply button
 2. Replace the contents of the subject field with just the word REMOVE
 3. Click the Send button
 Please allow approximately 5 working days for your email removal request to
 be applied to our database. Following your request, you may receive
 additional emails during the transitional period, whilst the changes are
 applied.