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SMi is proud to announce its 7th Annual Conference on the Advances and Progress of Drug Design. Drug design is the fundamental step to ensuring that only the safest and most efficacious drugs are brought to the public. This conference will gather the top industry experts to discuss, debate and learn about the newest developments of the drug design industry, to guarantee a better future for individual and national health.
  • Discover the future drug design by hearing about new breakthrough technology and their impact on the pharmaceuticals market.
  • Obtain comprehensive insight into the world of drug design from all stages of research and development.
  • Receive accounts of case studies and examples of successful drug design campaigns.
  • Learn about the newest developments and how this knowledge can impact current research.
  • Examine previous drug design campaigns and where they can be improved to ensure success in the future.
  
Confirmed speakers include:
  • Dr Jonathan S Mason, Divisional Director, Lundbeck Research DK
  • Dr Han van de Waterbeemd, Global Project Leader, AstraZeneca
  • Dr Michael Arlt, Department Manager, Global Medicinal Chemistry Lead Finding, Merck KGaA
  • Dr Anny-Odile Colson, Research Investigator, Novartis
  • Zhengming Chen, Senior Director, Chemistry and CMC, DOV Pharmaceutical
  • Richard Friesner, Professor of Chemistry, Schroedinger Chairman and Founder, Columbia University
Who should attend:
Scientific Research Managers
Principal Scientists
Medicinal Chemists
Director, Computational Chemistry
Director, Molecular Modelling
Director, Pharmaceutical Research
Director, Drug Discovery

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Harald Mauser

Harald Mauser, Research Scientist, Roche

Han van de Waterbeemd

Han van de Waterbeemd, Global Project Leader, AstraZeneca

9:10 QSAR: DEAD OR ALIVE?"

Arthur M. Doweyko

Arthur M. Doweyko, CADD, Bristol-Myers Squibb

·                What is QSAR?
·                2D vs. 3D
·                Drug Design methods which employ correlation
·                When it works and when it fails
·                Caveats for the present and the future

9:50 ASSIGNMENTS OF PROTONATION STATES AND GEOMETRIES FOR MACROMOLECULAR COMPLEXES

Paul Labute

Paul Labute, President, CEO, Chemical Computing Group

·               Protonation states and unambiguous tautomer assignments are almost impossible to obtain from X-ray crystallographic data
·               Incorrect assignment of these leads to errors in any simulation involving forcefields and/or electrostatic calculations
·               A new methodology will be presented which uses Unary Quadratic Optimisation (UQO) to derive the optimal (lowest free energy) protonation, proton rotamer and tautomer configuration for an entire protein / ligand complex, including solvent and any metal ions present, within a few seconds to minutes.

10:30 Morning Coffee

10:50 LIES, OUTRAGEOUS LIES AND STATISTICS

Martin Packer

Martin Packer, Group Leader, AstraZeneca

·                Locating highly enriched scaffolds in HTS data
·                Putting confidence levels into words
·                Locating highly enriched scaffolds in focused libraries
·                Dominant and dominated R-groups
·                Dominant R-groups for multivariate optimisation

11:30 VIRTUAL SCREENING: WHAT DOES IT GIVE US?

Herbert Koeppen

Herbert Koeppen, Group Leader "Computational Chemistry", Boehringer Ingelheim Pharma Germany

·               Company methods of Virtual Screening
·               The challenges of timing, logistics, search methods and chemical space
·               Constructinga  workflow that will not only yield hits, but also leads

12:10 Networking Lunch

13:10 SOPHISTICATED STRATEGIES IN USING DRUG DESIGN FOR LEAD DISCOVERY AND LEAD OPTIMISATION

Ulrich Rester

Ulrich Rester, Laboratory Head, Computational Chemistry, Bayer HealthCare AG

13:50 LEARNINGS FROM LARGE SCALE & LARGE DIVERSITY EXPERIMENT & IN SILICO DATA INTEGRATION

Jon Mason

Jon Mason, Divisional Director, Lundbeck Research DK

·                Proteo-cheminformatic & Systems Chemical Biology approaches from large scale data creation & integration
·                Use of both binding and functional data in biological fingerprints
·                In silico characterization: e.g. properties, 3D pharmacophore fingerprints
·                Target class learnings: from properties for activity to docking / X-ray structures

14:30 ASPECTS OF LIGAND DOCKING AND SCORING WITH EMPHASIS ON FLEXIBILITY OF THE RECEPTOR

Venkat CM

Venkat CM, Fellow, Accelrys

  • The role of protein flexibility in ligand docking
  • Automated methods for docking ligands using Discovery Studio
  • Results of ligand docking with several protein systems
  • Extension of this method to other conformation changes
  • 15:10 Afternoon Tea

    15:40 HIGH RESOLUTION PREDICTION OF THE STRUCTURES AND BINDING AFFINITIES OF PROTEIN-LIGAND COMPLEXES

    Richard Friesner

    Richard Friesner, Professor of Chemistry, Schroedinger Chairman and Founder, Columbia University

  • Overcoming disadvantages of protein-ligand docking and scoring methods
  • Outlining the problems with knowledge-based and physical chemistry based methods
  • New algorithms and models: Combining physical chemical principles and empirical parameterization
  • The advantages of these methods in structural and free energy prediction
  • 16:20 STRUCTURE BASED DRUG DESIGN WITH EMPHASIS ON GPCR MODELLING

    Peter Hunt

    Peter Hunt, Research Investigator, Novartis Horsham Research Centre

    ·                Prediction of three-dimensional structures of G-protein coupled receptors
    ·                The significance of GPCRs
    ·                Structure based approaches for GPCR targets
    ·                Studies illustrating lead finding, optimization and novel template identification

    17:00 STUDIES IN MOLECULAR CROSS-DOCKING ACCURACY

    Jon Erickson

    Jon Erickson, Global Computational Chemistry, Eli Lilly and Company

    -          Importance of accuracy in docking
    -          The cross-docking problem
    -          Factors contributing to failures
    -          The state of the art – ‘How accurate are current methods?’
    -          Methods to improve cross docking

    17:40 Chairman’s Closing Remarks and Close of Day One

    18:00 Drinks Reception - Sponsored by Chemical Computing Group

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    Remy Hoffmann

    Remy Hoffmann, Director, Accelrys

    9:10 IMPROVED METHODS OF EXPLORING CONFORMATIONAL SPACE

    Joerg  Wegner

    Joerg Wegner, Scientist , Tibotec BVBA (Johnson & Johnson)

    ·                Adequate sampling of conformational space is of central importance in computer-assisted drug design
    ·                Existing methods have significant limitations and show distinct preferences for certain types of geometries
    ·                A new class of self-organizing methods known as stochastic proximity embedding (SPE) and self-organizing superimposition (SOS) have been shown to significantly increase the range of geometries sampled during the search
    ·                These methods are very fast and work effectively on molecules of arbitrary complexity and topology

    9:50 ANALYSIS OF SYSTEM STRUCTURE-FUNCITON RELATIONSHIPS

    William Loging

    William Loging, Senior Research Scientist, Pfizer

    ·                Improving drug effect predictions and increasing success rates of new medicines in clinical trials is one of the key challenges faced currently by the pharmaceutical industry
    ·                Addressing this challenge requires development of new methods for capturing and comparing "system-wide" structure effect information for medicines at the cellular and the organism level.
    ·                The structure effect relationships ascertained through  these comparisons indicate that information provided by ligand binding experiments using a model proteome in preclinical studies provide relatively accurate predictions for the broad drug effects observed with medicines.
    ·                Utilizing human metabolic pathway information can assist in the correct identification of efficacious targets. 

    10:30 Morning Coffee

    11:00 VIRTUAL SCREENING IN SHAPE SPACE: CONFOUNDING EXPECTATIONS

    Paul Hawkins

    Paul Hawkins, Senior Applications Scientist, Openeye Scientific Software

    ·               Virtual screening using shape is a well-established technology, widely used in a variety of settings, both industrial and academic.
    ·               The OpenEye implementation of shape, ROCS, has been shown to perform well in a wide variety of virtual screening applications.
    ·               Data will be presented showing that searching in shape space is robust to altering the methods of sampling shape space.
    ·               The underlying basis for this surprising observation will be addressed.

    11:40 QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS

    Han van de Waterbeemd

    Han van de Waterbeemd, Global Project Leader, AstraZeneca

    • QSAR models become less predictive over time as new chemical space is explored
    • Literature on times-series behaviour of QSAR models is still sparse
    • Strategies to improve model predictivity will be discussed
    • Need for automation is addressed
    • AutoQSAR opens new era of predictive modelling to support compound quality

    12:20 Networking Lunch

    13:50 OVERHAULING A CORPORATE COMPOUND COLLECTION: EXPERIENCES, EXPERIMENTS AND RESULTS

    Michael Arlt

    Michael Arlt, Department Manager, Merck KGaA

    ·                Quality aspects important for a compound collection
    ·                Rules and exemptions
    ·                Use of calculated and determined constraints
    ·                Impact on profile of corporate compound collection and screening results

    14:30 DE NOVO DRUG DESIGN

    Harald Mauser

    Harald Mauser, Research Scientist, Roche

    • Fragment spaces
    • Improving chemical tractability of de novo solutions
    • Search strategies and construction algorithms 
    • Application of de novo design in lead generation
    • New approaches for scaffold hopping

    15:10 Afternoon Tea

    16:20 DRUG METABOLISM: ROLE IN PHARMACOLOGY AND TOXICOLOGY

    Angus Nedderman

    Angus Nedderman, , Pfizer Global R&D

    ·                Reasons that drugs do not make it to the market
    ·                The importance of knowledge of metabolic site(s) of drug candidates
    ·                Understanding the physical and biological effects of the parent drug
    ·                The role of drug metabolism studies in the selection of drug the drug candidates

    17:00 Chairman’s Closing Remarks and Close of Day Two

    +

    Workshops

    Techniques for Structure-Based Design
    Workshop

    Techniques for Structure-Based Design

    Crowne Plaza Hotel - The City
    29th February 2008
    London, United Kingdom

    Crowne Plaza Hotel - The City

    19 New Bridge Street
    London EC4V 6DB
    United Kingdom

    Crowne Plaza Hotel - The City

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