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Recent advances in drug design, including computational chemistry, combinatorial chemistry and molecular modelling, may have the potential to overcome the shortcomings of conventional approaches and revolutionise drug design methodologies. Indeed, there has already been considerable improvement in increasing drug potency and specificity, with huge commercial impact world-wide.

The conference aims to cover key areas such as: the advances in high-throughput docking, overcoming protein flexibility in modelling, ADME/TOX predictive methods, new algorithms for design, reducing the drug candidate attrition rate, Novel Protein Kinase Inhibitors: SMART drug design technologies, scaffolds, new advances in structure-based drug design (SBDD) including protein flexibility into docking schemes, free energy calculation: perturbation methods, empirical scoring functions, virtual screening, active site prediction and modelling. The conference will also seek to provide medicinal chemistry project reviews (case studies) from key players within the market

Hear from leading industry experts including:

  • Dr Richard Lewis, Global Head, CAMM, Novartis
  • Dr Maria Flocco, Director & Head, Structural Biology, Pfizer 
  • Dr Michael Hennig, Vice Director & Head, Molecular Structure & Design, Roche
  • Dr Alexander Alex, Director, Computational Chemistry & Dr Jonathan Mason, Executive Director, MISD, Pfizer 
  • Dr Vincent Mikol, Head, Structural Biology & Structural & Physical Chemistry, Sanofi-Aventis 
  • Dr William Moore, Chief Scientific Officer & Vice President, Research & Development, Locus 
  • Dr Tomas Lundqvist, Associate Director, Structural Chemistry Laboratory, AstraZeneca 
  • Dr Andy Davis, Associate Director & Senior Principal Scientist, Physical & Metabolic Science, AstraZeneca
  • Dr Wolfgang Sauer, Head, Computational Chemistry, Serono
  • Dr Juswinder Singh, Associate Director, Research Informatics, Biogen Idec

The essential event on:

  • STRUCTURE-BASED DRUG DESIGN: Hear about X.XX lead generation and optimisation as well as the optimal combination of predictions and experiments
  • LIGAND DIVERSITY APPROACH: Understand the use of diverse ligand crystal structures to define chemical space
  • MAXIMISING DISCOVERY EFFICIENCY: Make valuable contacts with those at the forefront of development and implementation
  • EVOLUTIONARY ALGORITHMS FOR DRUG DESIGN: Gain knowledge from the experiences of industry leaders about the recent and latest advances 
  • DATA-DRIVEN COMPOUND DESIGN: Learn how to increase the chances of success in hit-to-lead through computational library design

Conference programme

9:00 Chairman's Opening Remarks

Dr Wolfgang Sauer

Dr Wolfgang Sauer, Head, Computational Chemistry, Serono

9:10 STRUCTURE-BASED DRUG DESIGN

Dr Michael Hennig

Dr Michael Hennig, Vice Director & Head, Molecular Structure & Design, Roche

  • Fragment-based screening: benefit and challenges
  • Hit to lead facilitated by structure
  • Interplay of biophysical, x-ray and computational methods for drug design
  • 9:50 STRUCTURE-BASED DRUG DESIGN IN NUCLEAR RECEPTOR

    Dr Minmin Wang

    Dr Minmin Wang, Principal Research Scientist, Eli Lilly & Company

  • Overview
  • Examples of virtual screening using homology model
  • Examples of SBD leading to receptor subtype selectivity
  • 10:30 Morning Coffee

    10:50 CHEMOINFORMATICS TOOLS FOR STRUCTURE-BASED DRUG DESIGN

  • A fragmented informatics set up - the bane of efficient drug discovery
  • Integrated tools for structural biology, medicinal chemistry and modelling
  • Storage, display and manipulation of protein structures and electron densities
  • Docking and virtual screening from the desktop
  • Integration of bioinformatics and chemoinformatics to interpret kinase cross-reactivity
  • Examples of structures-based drug design starting from fragments
  • Juan Alvarez

    Juan Alvarez, Associate Director, Chemical & Screening Sciences, Wyeth

    Dr Chris Murray

    Dr Chris Murray, Director, Computational Chemistry & Informatics, Astex Technology

    11:30 STRUCTURE GUIDED DRUG DESIGN

    Dr Tomas  Lundqvist

    Dr Tomas Lundqvist, Associate Director, Structural Chemistry Laboratory , AstraZeneca

  • Get a clear and real picture but not necessarily the whole picture
  • Identifying the limitations and finding the opportunities
  • We need more and better experimental data to more fully understand the difficult targets and drive the development of better tools to handle those targets
  • A common structural frame allows for easy recycling and transfer of ideas
  • Increasing chances for obtaining experimental data in a timely manner
  • Building the future on a solid experimental data base
  • 12:10 Networking Lunch

    13:30 FRAGMENT-BASED APPROACHES TO LEAD DISCOVERY

    Dr Vincent Mikol

    Dr Vincent Mikol, Head, Structural Biology & Structural & Physical Chemistry, Sanofi-Aventis

  • Methods used for the identification of fragments
  • Applications to target family proteins
  • Use of fragment-based approach in lead generation and optimisation
  • Results on real cases
  • 14:10 MOLECULAR DETERMINANTS OF LIGAND SELECTIVITY IN A VERTEBRATE ODORANT RECEPTOR: OR5.24

    Dr Hugues-Olivier Bertrand

    Dr Hugues-Olivier Bertrand, Sr Manager LS Presales, Accelrys

  • Utility of molecular modeling and site-directed mutagenesis in exploring ligand binding
  • Identifying critical ligand-receptor interactions
  • Developing molecular principles underlying ligand recognition for both OR5.24 and metabotropic glutamate receptors (mGluRs)
  • 14:50 ABSORPTION, DISTRIBUTION, METABOLISM AND EXCRETION (ADME) AND TOXICITY (TOX)

  • Ability to predict ADME/tox - how far have we got?
  • Building predictive ADME models
  • Lead-like and drug-like properties - can they contribute to success through development?
  • Which are the most important physical properties?
  • Steven Djuric

    Steven Djuric, Director, Medicinal Chemistry Technologies, Abbott Laboratories

    Dr Andy Davis

    Dr Andy Davis, Associate Director & Senior Principal Scientist, Physical & Metabolic Science , AstraZeneca

    15:30 Afternoon Tea

    16:10 INTEGRATED VIRTUAL CHEMISTRY ON THE PROTEIN KINASE FAMILY

  • Massive amount of data being generated on protein kinase family
  • Large amount of structural and biological data
  • Developed two new tools needed to fully leverage this information
  • Application of SIFT and SARTRee to analyzing protein kinases
  • Demonstrate power of SIFT and SARTRee for lead discovery and optimization of kinase inhibitors
  • Jin Li

    Jin Li, Director, Chemical Computing, AstraZeneca R&D

    Dr Juswinder Singh

    Dr Juswinder Singh, Associate Director, Research Informatics, Biogen Idec

    16:50 PROTEIN NMR IN BIOMEDICAL RESEARCH

    Dr Wolfgang Jahnke

    Dr Wolfgang Jahnke, Leading Scientist, Discovery Technologies, Novartis Institutes of Biomedical Research

  • NMR as a universal binding assay
  • Hit validation by NMR and its impact in drug discovery
  • NMR for fragment-based ligand design
  • Integration with x-ray crystallography and CAMM
  • 17:30 Chairman's Closing Remarks

    17:40 Networking Drinks Reception sponsored by Chemical Computing Group

    9:00 Chairman's Opening Remarks

    Dr Andy Davis

    Dr Andy Davis, Associate Director & Senior Principal Scientist, Physical & Metabolic Science , AstraZeneca

    9:10 MAXIMIZING DISCOVERY EFFICIENCY WITH A COMPUTATIONALLY-DRIVEN FRAGMENT APPROACH

    Dr William Moore

    Dr William Moore, Chief Scientific Officer & Vice President, Research & Development, Locus Pharmaceuticals

  • Locus’s computational, fragment-based discovery platform
  • ntegration of molecular dynamics & crystallography
  • A case study: p38 kinase allosteric site inhibitor program
  • p38 lead-generating approach
  • p38 lead-optimizing approach
  • A potential template to selective kinase inhibitors
  • 9:50 EVOLUTIONARY ALGORITHMS FOR DRUG DESIGN

    Dr John Nicholas

    Dr John Nicholas, Associate Director, Computational Drug Design, Neurion Pharmaceuticals

  • Overview of genetic algorithms
  • Applications of genetic algorithms to drug design
  • Methods and programs available
  • Results
  • Future research
  • 9:50 HIT IDENTIFICATION THROUGH STRUCTURE-BASED VIRTUAL SCREENING

    Dr Pieter Stouten

    Dr Pieter Stouten, Senior Research Advisor & Head, Computational Sciences , Nerviano Medical Science

  • 50/50 success/failure does not mean results are random
  • Evaluation and side-by-side comparison of 6 programs
  • Scoring function development: single and composite models
  • Virtual screening in the absence of a biochemical functional assay
  • 10:30 Morning Coffee

    11:00 CRITICAL EVALUATION OF DOCKING

    Mark McGann

    Mark McGann, Principal Developer, Docking Software, Openeye Scientific Software

  • Good docking
  • Bad docking
  • Ugly docking
  • 11:40 DATA-DRIVEN COMPOUND DESIGN

  • Learning from molecular properties and pharmacological profiles of active compounds
  • Using biological fingerprints to select the best leads, identify selectivity issues and address attrition
  • Analyzing HTS data from actives and inactives to guide compound design
  • Increasing the chances of success in hit-to-lead through computational library design
  • Structure-based compound design based on multiple x-ray structures
  • Binding energy prediction
  • Martin Stahl

    Martin Stahl, Head, Molecular Design, Hoffman-La Roche

    Dr Alexander Alex

    Dr Alexander Alex, Director, Computational Chemistry, Pfizer, Global R&D

    Jonathan Mason

    Jonathan Mason, Executive Director, MISD, Pfizer Global R&D

    12:20 Networking Lunch

    13:50 A GENERAL METHOD FOR EXPLOITING QSAR MODELS

    Dr Richard Lewis

    Dr Richard Lewis, Global Head, CAMM, Chemistry, Novartis

  • Can we use QSAR to drive drug discovery?
  • The curse of extrapolation
  • Targeted exploration of chemical space
  • Some worked example
  • 14:30 CONSENSUS MODELS IN DRUG DISCOVERY

    Andrew Henry

    Andrew Henry, Support Scientist, Chemical Computing Group

  • A consensus model combining several QSAR and pharmacophore models can yield superior results to the individual models
  • Building and validating consensus models from probabilistic predictions will be outlined
  • Handling non-probabilistic predictions and model error will be discussed
  • An example in lead retrieval (scaffold-hopping) and combinatorial reagent scoring will be presented

    15:10 Afternoon Tea

    15:40 CLASSIFYING KINASE-INHIBITOR LIKENESS

  • Training based on known inhibitors
  • Comparison of different machine learning techniques
  • Fragment-based descriptors
  • Consensus voting vs individual prediction models
  • Rapid assessment of the kinase inhibition potential of
  • compounds to be synthesized or purchased
  • Andreas Marzinzik

    Andreas Marzinzik, Programme Head, Novartis Pharma AG

    Dr Hans Briem

    Dr Hans Briem, Senior Scientist, CDCC/Computaional Chemistry, Schering

    16:20 GENOMICS APPLIED TO DRUG CANDIDATE PRIORITIZATION AND FOR IDENTIFICATION OF NOVEL THERAPEUTICALLY USEFUL PROPERTIES OF EXISTING DRUGS

    Dr Kurt Jarnagin

    Dr Kurt Jarnagin, Vice President, Technology, Iconix Pharmaceuticals

  • Improve compound selection during drug development - library of gene expression biomarkers
  • DrugMatrix™ database of gene expression, clinical chemistry and molecular pharmacology data
  • Developing a comprehensive database of expression profiles - critical development choices
  • Application of techniques to prioritize drug candidates during development and to uncover interesting new leads and uses for existing drugs
  • 17:00 Chairman's Closing Remarks

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    Virtual Screening
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    Virtual Screening

    Jurys Great Russell Street Hotel
    2nd March 2005
    London, United Kingdom

    Jurys Great Russell Street Hotel

    16-22 Great Russell Street
    London WC1B 3NN
    United Kingdom

    Jurys Great Russell Street Hotel

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