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The ever-evolving field of Drug Design calls for novel technologies and protocols to alter protein specificities, ligand binding and drug potency in order to create new and more effective therapeutics and to speed the design process.
The SMi Group’s 6th annual Drug Design Conference will provide a forum where industry leaders will join together to discuss the latest advances in computational chemistry, molecular modelling and structure-based drug design.
Hear contributions from an excellent panel of speakers, including:
  • Dr Jonathan S Mason, Divisional Director, Lundbeck Research DK
  • Dr Alexander Alex, Director, Computational Chemistry, Pfizer
  • Dr Alexander Hillisch, Director, Medicinal Chemistry, Head of Computational Chemistry, Bayer Healthcare
  • Jon Erickson, Principal Research Scientist, Computational Drug Discovery, Eli Lilly
  • Dr Kent Stewart, Research Fellow, Abbot Laboratories
  • Kamal Azzaoui, Research Scientist II, Novartis
Key issues that will be addressed at the conference include:
  • VIRTUAL SCREENING: The latest technologies and applications of virtual screening in drug design
  • COMPUTATIONAL CHEMISTRY: Employ computational chemistry in docking algorithms and data analysis studies
  • STRUCTURE-BASED DRUG DESIGN: The latest applications and protocols that can advance drug design studies,including computational tools, NMR and X-ray crystallography
  • QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS: The role of QSAR in predicting pharmacokinetics and metabolism of developing drugs

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Dr Alexander Hillisch

Dr Alexander Hillisch, Director, Medicinal Chemistry & Head, Computational Chemistry, Bayer HealthCare

9:10 KEYNOTE ADDRESS

Dr Jonathon Mason

Dr Jonathon Mason, Divisional Director, Early Lead Generation & Computational Chemistry, Lundbeck Research

  • Revisiting one of the most powerful approaches - de novo design
  • Finding new leads via virtual screening methods - for the right reasons
  • Differentiating leads by fingerprints of diverse biological activity vs by structure
  • 9:50 VIRTUAL SCREENING 1

    Dr Alexander Alex

    Dr Alexander Alex, Director, Computational Chemistry, Pfizer

  • Calculated molecular properties
  •  HTS data analysis
  • Effective virtual screening
  • Compound library design 
  • Scoring protein-ligand binding energies

  • 10:30 Morning Coffee

    10:50 TOWARDS ELIMINATING FALSE POSITIVES IN VIRTUAL SCREENING

    Keith Davies

    Keith Davies, Scientific Director, Find-a-Drug & Treweren

  • Using functional interactions rather than shape docking
  • Better scoring functions
  • Secondary screening of hits
  • Active volume constraints
  • 11:30 IN-SILICO FRAGMENT SCREENING

    Dr Sree M Vadlamudi

    Dr Sree M Vadlamudi, Computational Chemist, TopoTarget

  • Selection and preparation of fragment library for docking and scoring protocol
  • Fragment selection and optimisation cycle
  • Application of in-silico fragment screening for scaffold-hopping - a case study
  • Advantages and drawbacks of fragment docking approach
  • 12:10 Networking Lunch

    13:10 BUILDING A COMPUTATIONAL CHEMISTRY SOFTWARE PLATFORM FOR VIRTUAL SCREENING AND HIT-TO-LEAD SUPPORT

  • Virtual screening for hit generation
  • In silico ADMET in HTS-hit prioritization and library analysis
  • Concepts for the integration of software tools
  • Examples for the application of an integrated software landscape at Bayer HealthCare
  • Dr Alexander Hillisch

    Dr Alexander Hillisch, Director, Medicinal Chemistry & Head, Computational Chemistry, Bayer HealthCare

    13:50 IMPROVING THE QUALITY OF DOCKING CAMPAIGNS

    Dr Pieter Stouten

    Dr Pieter Stouten, Senior Research Advisor & Head, Molecular madelling & Design, Nerviano Medical Sciences

  • What enrichment is realistic?
  • Does rescoring and consensus scoring help?
  • Can scoring functions be optimized without crystal structures?
  • The dilemma - improve pose or affinity prediction?
  • 14:30 QUANTUM MECHANICS AND DRUG DESIGN

    Joerg Weiser

    Joerg Weiser, Vice President International Operations, Schrodinger

  • Quantum mechanics in docking
  • How can both affinity and geometry be improved?
  • How can quantum mechanics be applied in reasonable time?
  • 14:40 Afternoon Tea

    15:30 DRUG DESIGN & DOCKING

    Dr Jon Erickson

    Dr Jon Erickson, Principal Research Scientist, Computational Drug Discovery, Eli Lilly

  • High-throughput docking - the uses and challenges
  • Advantages and drawbacks of the current docking tools
  • Docking calculation and analysis
  • Overcoming the common and not so common pitfalls
  • Examples of the use of docking in Drug Design

  • 16:10 LEAD FINDING AND LEAD OPTIMISATION

    Dr Kamal Azzaoui

    Dr Kamal Azzaoui, Research Scientist II, Novartis Pharmaceuticals Corporation

  • Safety pharmacology profiling data
  • Data analysis of the in house data
  • Modelling and predicting the promiscuity
  • Application to known drugs
  • 16:50 PREDICTING CARDIOVASCULAR SAFETY BEYOND HERG

    Wendy Sanderson

    Wendy Sanderson, Scientist, Johnson & Johnson Development Corporation

  • Vast amounts of cardiovascular data at J&J
  • Ion channel binding and downstream cardiovascular assays
  • Evaluation of different computational methods
  • In silico models outperform predictivity of in vitro ion channel binding assays
  • Visualisation of results
  • 17:30 Chairman’s Closing Remarks and Close of Day One

    Dr Alexander Hillisch

    Dr Alexander Hillisch, Director, Medicinal Chemistry & Head, Computational Chemistry, Bayer HealthCare

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    Dr Alexander Alex

    Dr Alexander Alex, Director, Computational Chemistry, Pfizer

    9:10 FRAGMENTS AND STRUCTURE-BASED DRUG DESIGN

    Chris Murray

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

  • Fragment-based drug design
  • Chemoinformatics tools for selecting fragment libraries
  • Successful docking tools for fragments
  • Computational methods in Hits to leads
  • Applications of fragment screening
  • 9:50 HIGH STRAIN ENERGIES OF BOUND LIGANDS

    Paul Labute

    Paul Labute, CEO, Chemical Computing Group

  • Prediction of bioactive bound conformations of ligands is vital in computational procedures such as pharmacophore derivation and search
  • Molecular mechanics studies of PDB complexes indicate that highly strained conformations are often bound
  • Why is this? Computational studies have been performed to explain and validate these observations
  • 10:30 Morning Coffee

    11:00 FRAGMENT-BASED LEAD DESIGN BY NMR

    Dr Markus Schade

    Dr Markus Schade, Vice President, NMR Drug Discovery, Combinature Biopharma A G

  • Fragment screening by NMR delivers high sensitivity to loose binders, unique binding site information and comparatively high throughput
  • 3 novel, chemically diverse classes of fragment hits were identified for the PDZ domain of AF6, a challenging PPI target
  • The low complexity fragment hits allow for fast SAR determination
  • 3D structure of protein bound to one synthetically improved hit guides further hit-to-lead optimization
  • Fragment hits successfully compete with a peptide mimetic of the natural protein interaction partner
  • 11:40 DE NOVO DRUG DESIGN

    Dr Jeffrey S Wiseman

    Dr Jeffrey S Wiseman, Vice President & Officer, technology & Informatics, Locus Pharmaceuticals

  • Novel methods
  • Multiple constraints for automated computational de novo design
  • Validation procedures
  • Utilising known structural binding data
  • Identifying known and novel chemotypes
  • 12:20 Networking Lunch

    13:50 X-RAY CRYSTALLOGRAPHY IN STRUCTURE-BASED DRUG DESIGN

    Dr Robin Taylor

    Dr Robin Taylor, Development Director, Cambridge Crystallographic Data Centre

  • Validating protein-ligand X-ray structures
  • Exploiting small-molecule crystal structures - advantages and limitations
  • Novel search methodologies
  • Looking for patterns in protein-ligand binding
  • Future challenges
  • 14:30 QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS (QSAR)

    Prof Gabriele Cruciani

    Prof Gabriele Cruciani, Labratory for Cheminformatics & Molecular Modelling, University of Perugia

  • Predictive ADME/Tox Models
  • Prediction of human metabolism
  • Considering human bioavailability
  • Understanding parameter variances and phamacodynamics
  • MIFs-fingerprint for eADME predictive models

  • 15:10 Afternoon Tea

    15:40 DRUG DESIGN AND THE GENOME

    Dr John Overington

    Dr John Overington, Senior Vice President, Discovery Informatics, Inpharmatica

  • What has the human genome project taught us about drug design?
  • How do chemotypes recognise their cognate receptors and enzymes?
  • How can you effectively, efficiently and economically identify useful target and lead combinations
  • Small molecule and protein therapeutic approaches
  • Case studies
  • 16:20 CHEMINFORMATICS AND DESIGN OF ANALOGS

    Dr Kent Stewart

    Dr Kent Stewart, Research Fellow, Abbott Laboratories

  • Novel cheminformatics approach to drug design
  • Uses in medincinal chemistry design - "rules-of-thumb", such as benzene-to-thiophene
  • 300 design rules implemented, including metabolism blocking and solubility increasing rules
  • Examples of medicinal chemistry
  • Latest publications and research
  • 17:00 Chairman’s Closing Remarks and Close of Day One

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    Workshops

    NMR Fragment Screening – Techniques & Applications
    Workshop

    NMR Fragment Screening – Techniques & Applications

    Crowne Plaza Hotel - The City
    2nd March 2007
    London, United Kingdom

    Virtual Screening using THINK Software
    Workshop

    Virtual Screening using THINK Software

    Crowne Plaza Hotel - The City
    2nd March 2007
    London, United Kingdom

    Crowne Plaza Hotel - The City

    19 New Bridge Street
    London EC4V 6DB
    United Kingdom

    Crowne Plaza Hotel - The City

    HOTEL BOOKING FORM

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