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

From: Jan Labanowski <jkl/at/ccl.net>
Date: Tue, 16 Dec 2003 09:15:44 -0500 (EST)

------------
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
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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

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