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A highly focused meeting on current problems and issues with a good selection of speakers’
Cédric Merlot, Cheminformatics Scientist, Scientific Computing, Merck Serono
Delegate at SMi’s In Silico ADMET conference 2007


How a drug interacts with the biology of a living organism can be extremely complex. Predicting the likely behaviour of a drug early in the development process is crucial if the resources put into developing a drug candidate are to be justified. Under the current research and development budgets, effectively and accurately predicting a drug’s behaviour has never been more vital.

SMi’s 3rd annual ADMET conference will update you with the very latest modelling systems, technologies and knowledge, helping you provide an increasingly accurate picture of ADME properties, drug-drug interactions and toxicity throughout your studies.

This Conference gathers experts in the prediction of human metabolic fate, pharmacokinetics and toxicity of drug candidates, covering in silico, in vitro and in vivo approaches. It is an important event for everyone in the field of drug discovery.




Critical challenges that will be addressed:
  • UNDERSTAND current in vivo and in vitro strategies
  • EVALUATE the most viable methods, models and systems currently in use
  • DISCUSS the integration and development of different systems for predicting both ADME and toxicity
  • ASSESS the potential for more advanced high-throughput and in silico approaches
  • IDENTIFY how resulting data can be handled and analysed



Exclusive presentations from industry experts including:

  • Marcel de Groot, Senior Principal Scientist, Chemistry, Pfizer
  • Vijay Gombar, Research Advisor, Drug Disposition – Computational ADME, Eli Lilly
  • Andrew Baxter, Principal Scientist, Medicinal Chemistry, AstraZeneca
  • Niels Kruize, Sales Director, KBioscience
  • Prof. John Dearden, Emeritus Professor, School of Pharmacy and Chemistry, Liverpool John Moores University
  • Paul Czodrowski, Scientist, Boehringer Ingelheim GmbH
  • Janice Yau Yi Lau, Group Leader, Advanced Technology, Global Pharmaceutical Discovery, Abbott Laboratories
  • Douglas Ferguson, Team Leader, Discovery DMPK, AstraZeneca
  • Cédric Merlot, Cheminformatics Scientist, Genkyotex
  • Willem Schoonen, Group Leader, In Vitro Toxicology and Toxigenomics, DMPK & Safety, Schering-Plough Research Institute
  • Nigel Greene, Associate Research Fellow, Computational Toxicology, Pfizer
  • Andrea Rübe, Formulation Research Scientist, CMC Development, Exploratory Development, Merck Serono
  • Brian Mattioni, Senior Research Scientist, Drug Disposition, Eli Lilly
  • Mette Guldbrandt, Section Head, ADME and Assay Technology, Novo Nordisk
  • Karrar Khan, Former Director, Pharmaceutical Development, OSI Pharmaceuticals
  • György Keseru, Manager, Discovery Chemistry, Gedeon Richter Ltd
  • Alex Watson, Chief Executive Officer, Abcellute
  • Andreas Bernkop-Schnurch, Chair of Pharmaceutical Technology, University of Innsbruck
  • Pransas Japertas, Director of Development, Pharma Algorithms
  • Katya Tsaioun, President, Apredica
  • Yojiro Sakiyama, Principal Scientist, In Silico Modelling Specialist, Pharmacokinetics Dynamics Metabolism, Pfizer
  • Sheila Annie Peters, Associate Principal Scientist, Discovery DMPK & Bioanalytical Chemistry, AstraZeneca R&D
  • Hinnerk Boriss, Chief Executive Officer, Sovicell GmbH
  • Robert Fraczkiewicz, Team Leader, ADMET Cheminformatics, Life Sciences, Simulations Plus Inc
  • Tai Huang, Director, R&D, Linden Bioscience



You will benefit from attending this event if you are:

A Vice President, Director or Manager from within the pharmaceutical or biotech industry with responsibilities in the following areas:
  • Drug Discovery
  • Preclinical Development
  • ADME
  • DMPK
  • Pharmacokinetics
  • Toxicology / metabolism
  • Computational Chemistry
  • Molecular Modeling
  • Cheminformatics
  • Drug Design
  • Structural Biologists
  • Biomolecular Screening
  • Medicinal Chemistry
  • Lead Optimisation
  • Physical Chemistry



Last years’ delegates were from:

  • GlaxoSmithKline
  • Eli Lilly & Co.
  • Pfizer Inc.
  • Merck Serono International          
  • AstraZeneca
  • Bayer HealthCare AG
  • Abbott Laboratories
  • Jerini AG
  • Merck Genome Research Institute
  • Organon NV
  • Boehringer Ingelheim GmbH & Co.
  • Amgen
  • Roche Products Ltd.
  • Epix Pharmaceuticals Ltd.




For Speaking opportunities please contact Mamta Patel at mpatel@smi-online.co.uk
For Sponsorship opportunities please contact Alia Malick at amalick@smi-online.co.uk

Conference programme

8:30 Registration & Coffee

9:00 Chairman's Opening Remarks

Yojiro  Sakiyama

Yojiro Sakiyama, Principal Scientist, In silico modelling specialist, Pfizer

9:10 MODELLING CYCTOCHROMES

Paul Czodrowski

Paul Czodrowski, Post Doctoral Fellow, Department of Lead Discovery, Computational Chemistry Group, Boehringer Ingelheim GmbH & Co. KG

9:40 ADAPTIVE FOCUSSED ACOUSTICS (AFA) TECHNOLOGY

  • Frequency, wavelength and focussing
  • Compound dissolution and formulation
  • Tissue disruption acoustics
  • Tissue cryopulverisation
  • Tissue disruption automation
  • Niels Kruize

    Niels Kruize, Sales Director , KBioscience

    Engelina  Beek-van Velzen

    Engelina Beek-van Velzen, Senior Analyst, Clinical Candidate Selection, Solvay Pharmaceuticals

    10:20 PREDICTION OF ADMET PROPERTIES USING STATISTICAL MODELS

    Yojiro  Sakiyama

    Yojiro Sakiyama, Principal Scientist, In silico modelling specialist, Pfizer

  • Needs of in silico tools for early stage drug discovery
  • Recent trends applying in silico tools for prediction of ADME properties
  • Recent trends applying machine learning technique to predict ADME properties
  • Prediction of human microsomal stability with the use of machine learning technique
  • Recent non-linear statistical tools for ADME prediction
  • Summary
  • 10:50 Morning Coffee

    11:20 EARLY TOXICITY SCREENING STRATEGIES

    Nigel Greene

    Nigel Greene, Head of Computational Toxicology, Drug Safety Research & Development, Pfizer Global

  • Using In silico tools for toxicity prediction
  • In vitro assays for toxicity prediction
  • Using inhibition assays to identify adverse effects
  • Combined approaches for better compound selection
  • In vitro / In vivo correlation
  • 11:50 QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS (QSAR)

    Vijay Gombar

    Vijay Gombar, Research Advisor, Drug Deposition, Computational ADME, Eli Lilly & Co

  • Building a robust QSAR
  • Requisites for a predictive QSAR
  • When not to accept a QSAR-based prediction
  • Transform prediction from a QSAR model to hypothesis for molecular design
  • 12:20 NOVEL DESCRIPTORS AND ALGORITHMS FOR IN SILICO MODELLING OF PKA, METABOLISM, AND TOXICITY

    Robert Fraczkiewicz

    Robert Fraczkiewicz, Team Leader, ADMET Cheminformatics, Simulations Plus, Inc.

  • Almost 700 neutral and ionized molecules selected for a diverse representation of atomic types
  • Molecular structures optimised by ab initio quantum calculations at a high level of theory
  • Fast empirical models built to accurately reproduce ab initio electronic densities and Fukui functions
  • Resulting new molecular and atomic descriptors lead to better predictive models of pKa, metabolism, and toxicity
  • Superior performance enhanced by a unique GA/KPLS-based method of descriptor selection
  • 13:00 Networking Lunch

    14:00 IN SILICO PREDICTION OF ADMET PROPERTIES

    Prof. John Dearden

    Prof. John Dearden, Emeritus Professor, Liverpool John Moores University

  • A look at solubility and permeability
  • Absorption/bioavailability
  • Metabolism and the blood-brain barrier
  • Volume of distribution & clearance
  • Analysing toxicity
  • 14:30 COMBINING IN VITRO AND IN SILICO METHODS TO AVOID DRUG DEVELOPMENT MISTAKES EARLY

  • Strategy for successful implementation of in silico/in vitro optimisation
  • Applicability and limitations of in silico methods in early safety assessment
  • Review of available models in vitro, best practices
  • The loop: using in vitro results on NCEs to improve predictive ability of in silico model
  • Pranas  Japertas

    Pranas Japertas, Director of Development , Pharma Algorithms

    Katya  Tsaioun

    Katya Tsaioun, President, Apredica

    15:10 PREDICTIVE MODELS OF CNS PENETRATION

    György Keseru

    György Keseru, Manager, Gedeon Richter Plc.

  • Characteristics of BBB, delivery routes across the barrier
  • Experimental models (in vivo, in vitro)
  • In vitro approaches (artificial membranes, cell culture models)
  • In silico approaches (rule based, classifications, QSAR models)
  • Current issues, challenges, future trends
  • 15:40 Afternoon Tea

    16:10 HIGH THROUGHPUT SCREENING FOR IN VITRO TOXICITY ANALYSIS

    Willem Schoonen

    Willem Schoonen, Group Leader, In Vitro Toxicology and Toxicogenomics, Section DMPK & Safety, Schering-Plough Research Institute

  • Strategy of assay implementation.
  • Genotoxicity screening with Vitotox and Ames II assays.
  • Carcinogenicity screening with Greenscreen and Radarscreen assays
  • Non-genotoxic carcinogenicity screening with human HepG2 and rat H4IIE cells
  • Cytotoxicity screening with fluorometric assays for glutathione depletion, calcein uptake, O2-consumption measurement, Alamar blue and Hoechst coloration
  • The advantages of bioimaging techniques for cytotoxicity and other measurements
  • Endocrine disruption assays
  • 16:40 CASE STUDY: ADME PROPERTIES OF PEPTIDE DRUGS

    Mette Guldbrandt

    Mette Guldbrandt, Section Head, Novo Nordisk

  • Background
  • ADME tools for the evaluation
  • The challenge of the evaluation
  • Selected assays and tools
  • Case studies
  • 17:10 Chairman’s Closing Remarks and Close of Day One

    8:30 Registration & Coffee

    9:00 Chairman's Opening Remarks

    Vijay Gombar

    Vijay Gombar, Research Advisor, Drug Deposition, Computational ADME, Eli Lilly & Co

    9:10 CASE STUDY: BUILDING A FOUNDATION FOR THE IN SILICO / IN VITRO / IN VIVO LEARNING CYCLE

    Brian Mattioni

    Brian Mattioni, Senior Research Scientist, Eli Lilly

  • Proper utilisation, interpretation, and validation of ADMET in silico/in vitro data at the onset of the discovery process
  • Efficient and consistent issue identification to assess relative probability of technical success across scaffolds of interest
  • Establish connectivity (or lack of) between in silico ó in vitro ó in vivo assays
  • Identify appropriate tools/assays for SAR progression
  • Impact & case studies of frontloading predictive ADMET at Lilly Research Laboratories
  • 9:40 CASE STUDY: USING DMPK DATA TO GENERATE HIGH QUALITY LEADS

    Andrew Baxter

    Andrew Baxter, Principal Scientist, Medicinal Chemistry, AstraZeneca

  • AstraZeneca lead criteria
  • Picking the right hits from HTS
  • The importance of DMPK data in hit profiling
  • Interpreting in vitro and in vivo DMPK data to drive lead identification
  • Using metabolite identification in compound design
  • Illustrated with examples from case studies
  • 10:10 DRUG CANDIDATE SELECTION

    Janice Yau Yi Lau

    Janice Yau Yi Lau, Group Leader, Abbott Laboratories

  • In vitro - in vivo correlation
  • Drug-drug interaction
  • Reactive metabolite
  • SAR
  • 10:40 Morning Coffee

    11:10 CASE STUDY: PHARMACOKINETIC MODELLING

    Douglas Ferguson

    Douglas Ferguson, Team Leader, AstraZeneca R&D Charnwood

  • Examples of where PK modelling has influenced discovery strategy
  • 11:40 ADME STRATEGY TO SELECT DRUG CANDIDATES IN DISCOVERY

    Sheila Annie Peters

    Sheila Annie Peters, Associate Principal Scientist, Discovery DMPK & Bioanalytical Chemistry , AstraZeneca R&D

  • PBPK model structure
  • Comparison between compartmental PK models and PBPK models
  • Applications of PBPK models in line shape analysis / hypothesis testing
  • Linking PBPK with PD
  • 12:10 EARLY TOXICITY EVALUATION

    Cédric Merlot

    Cédric Merlot, Cheminformatics Scientist, Genkyotex

  • Integration of in silico, in vitro and in vivo approaches
  • Applications from library design to pre-clinical development
  • Benefits in discovery projects
  • Examples
  • Leveraging in silico predictions: molecular toxicology and systems biology
  • 12:40 Networking Lunch

    13:40 A NOVEL NON-FROZEN HEPATOCYTE PRESERVATION TECHNOLOGY

    Alex Watson

    Alex Watson, Chief Executive Officer, Abcellute Ltd

  • The preservation technology
  • The preserved cell profile
  • The preservation of other cells and tissues
  • Enhanced cell-based assays
  • In support of NC3Rs
  • 14:10 TRANSIL HIGH PROTEIN BINDING ASSAYS

    Hinnerk Boriss

    Hinnerk Boriss, CEO, Sovicell Gmbh

  • Accurate assays for strong binding compounds
  • Discern protein binding differences as little as 0.005%
  • Protein binding assays for small molecules and peptides
  • Membrane-free assays facilitate accurate binding estimates of sticky compounds
  • 15:30 Afternoon Tea

    16:00 PRECLINICAL FORMULATIONS TO SUPPORT ANIMAL EXPERIMENTS

    Andrea Rübe

    Andrea Rübe, Formulation Research Scientist, CMC Development, Exploratory Development, Merck Serono

  • Effects of excipients / formulations on PK and PD
  • High-dose tox formulations
  • Enabling formulations in preclinical animal experiments
  • 16:30 DRUG DELIVERY SYSTEMS

    Karrar Khan

    Karrar Khan, Former Director, OSI Pharmaceuticals

  • Formulations of relatively insoluble drugs
  • Challenges of formulation development for pre clinical development
  • Formulation development  for  FIM and phase 2
  • Drug product characterisation and manufacturing of clinical trials supplies
  • 17:00 IN VITRO EVALUATION OF DRUG ABSORPTION

    Andreas Bernkop-Schnurch

    Andreas Bernkop-Schnurch, Chair of Pharmaceutical Technology, University Of Innsbruck

  • Studies on monolayers
  • Studies on freshly excised mucosa
  • Routes of drug uptake
  • Presystemic metabolism
  • Efflux pumps
  • Absorption promoters / permeation enhancers
  • In vitroin vivo correlation
  • 17:30 Chairman’s Closing Remarks and Close of Conference

    +

    Workshops

    What pKa, logP and solubility can tell you about biopharmaceutics classification
    Workshop

    What pKa, logP and solubility can tell you about biopharmaceutics classification

    The Hatton, at etc. venues
    1st July 2008
    London, United Kingdom

    The Hatton, at etc. venues

    51/53 Hatton Garden
    London EC1N 8HN
    United Kingdom

    The Hatton, at etc. venues

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