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SELECTBIO Conferences ADME & Predictive Toxicology

ADME & Predictive Toxicology Agenda

Co-Located Conference Agendas

ADME & Predictive Toxicology | Discovery Chemistry Congress | Flow Chemistry Europe  | 

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Tuesday, 18 February 2014



ADME Optimisation for Drug Design/Discovery


Thomas JoosKeynote Presentation

Multiplexed Immunoassays for the Analysis of Drug Effects on the Liver and Kidney
Thomas Joos, Deputy Managing Director, University of Tuebingen, Germany

For the in depth analysis of drug induced organ injuries miniaturized multiplexed immunoassays are powerful tools. Biomarker qualification and application will be discussed. In addition, our immunoaffinity enrichment procedures combined with a mass spectrometric based readout requiring only a minimal set of antibodies will be presented. This approach enables the accurate quantification of the cytochrome P450 superfamily and a variety of drug transporter. Such assays allow to follow upregulation of these analytes on the protein level after drug treatment.


Coffee and Networking in Exhibiton Hall


Predictive Models for Mechanism of Action Classification from Phenotypic Assay Data
Alexander Baumann, Senior Director, DiscoveRx Corporation, United Kingdom

Using BioMAP®, a platform of human primary cell systems, we developed a method for assigning mechanism class to compounds & bioactive agents.  These encompass safety and efficacy-related mechanisms including both target and pathway-based classes, addressing common mechanisms identified in phenotypic screens.


Cardiotoxicity of Oncology Drugs: High Content Screening of Bioenergetic Modulation of Kinase Inhibitor Mitochondrial Toxicity in hESC Derived Cardiomyocytes
Nick Thomas, Principal Scientist, GE Healthcare, United Kingdom

Human stem cells provide the potential for more physiologically relevant and predictive cellular toxicity assays for surveillance of drug liabilities. We have used Cytiva™ hESC derived cardiomyocytes to profile the phenotypic effects of a large panel of anticancer drugs and to identify bioenergetic modulation of cardiotoxicity. 


Lunch and Networking in Exhibition Hall


Poster Viewing Session


Robert GuttendorfKeynote Presentation

Importance of PK/PD Modeling in Drug Development Decision Making
Robert Guttendorf, Senior Consultant, DMPK, Aclairo Pharmaceutical Development Group, United States of America

Tremendous savings in time, effort, and expense can be realized by only allowing compounds with optimized PK/ADME properties to advance through the drug development pipeline. PK/PD modeling is a fundamental predictive tool for identifying development candidates with the highest likelihood of success and for streamlining development of these compounds.


Metabolism: An Integrative View of in-vitro/in-silico Approaches to Design New Compounds
Ismael Zamora, Associate Professor, Lead Molecular Design SL, Spain

There are several aspects of xenobiotic metabolism that are relevant for Drug Discovery, moving from clearance of the compound to the drug-drug interaction produced by reactive metabolites or inhibition of metabolic enzymes. All these factors can be studied in in-vitro systems, that typically yield a number (i.e. IC50 when measuring inhibition properties or Clint when measuring clearance properties). In this presentation we will show an innovative approach that mixes in-vitro results from High Resolution Mass Spec with in-silico tools to provide not only a number but an hypothesis for the cause of the metabolic interaction.


Coffee and Networking in Exhibiton Hall


Transport Proteins and Drug Induced Liver Injury
Per Artursson, Professor, University of Uppsala, Sweden

Drug transporting proteins alter intracellular unbound drug concentrations and determine drug availability for targets in the cell interior. Recent models that consider the role of transport proteins in this context will be discussed and recent data on prediction of transporter mediated DILI will be presented.


Round Table Discussion
Thomas Joos, Deputy Managing Director, University of Tuebingen, Germany
Robert Guttendorf, Senior Consultant, DMPK, Aclairo Pharmaceutical Development Group, United States of America

Key Areas for Discussion:

  • Predicting Human ADME Parameters
  • In-silico: Reliable Predictive Models may Replace Costly Experiments
  • Animal Models Versus Human Cell Culture Assays Biomarkers 
  • How Predictable are Nonclinical Extrapolation Methods? 
  • What are the Downsides to Basing Drug Development Decisions on PK/PD Modeling Predictions? 
  • What is Needed to Enhance the Impact of Modeling Predictions? 

    The discussions will be held in the Exhibition Hall.

Wednesday, 19 February 2014

ADME and Metabolomics


Hugo KubinyiKeynote Presentation

ADME and Toxicity - Problems in Prediction
Hugo Kubinyi, Retired Professor, BASF SE & University of Heidelberg, Germany

Whereas absorption depends on physicochemical properties and on various drug transporters, bioavailability and toxicity additionally depend on the rate and direction of metabolic degradation of a drug. The presentation will review some problems and the consequences for quantitative ADMET prediction.


Coffee and Networking in Exhibiton Hall


Drug Metabolism Prediction: Current Applications and Limitations
Johannes Kirchmair, Research Fellow, ETH Zurich, Switzerland

This contribution aims to provide a comprehensive overview of state of the art methods in predictive metabolism. The performance of methods for identifying the likely sites and products of metabolism will be critically examined and compared to a new holistic model of xenobiotic metabolism.

Genotoxicity and Toxicokinetic Modeling


CANCELLED DUE TO ILL HEALTH - Exploratory Toxicology Integrated in the Drug Discovery Process
Jorrit Hornberg, Head, H Lundbeck A/S, Denmark

Toxicity and clinical safety issues have been identified as major reasons for failure of drug development programs. Moving predictive toxicology studies into an earlier phase of the R&D value chain (fail early, fail cheap) prevents drug candidates with a potential human safety risk from entering clinical development. However, that does not automatically secure the identification of drug candidates without that risk. Therefore, toxicology has to be fully integrated into the drug discovery process. A successful ‘integrated tox’ strategy should include the safety assessment of novel drug targets (as part of target validation), the selection of chemical series without inherent safety issues (as part of the hit-to-lead process), designing out risk factors (as part of lead optimization) and a broader toxicological profiling of potential drug candidates (as part of development candidate selection). The aim is to avoid risk as well as steer away from potential liabilities during drug discovery. I will discuss our exploratory toxicology strategy and discuss some examples of compound testing paradigms using early in vitro, ex vivo and in vivo assays and models to assess safety risks.


Lunch and Networking in Exhibition Hall


Poster Viewing Session


Genetic Toxicology in the 21st Century?
Richard Walmsley, Professor, University of Manchester, United Kingdom

The 19th century identified the first human carcinogens (soot gave sweeps cancers). The 20th century produced rodent carcinogenicity tests, then regulatory genotoxicity tests. The 21st century tidal wave of 'omics', almost overwhelmed a raft of new cell-based genotoxicty assays.  How will regulators keep up?

Pharmacogenomics and Drug Safety


Pharmacogenomic and Pharmacoepigenomic Biomarkers for Drug Efficacy and Toxicity
Magnus Ingelman Sundberg, Professor/Head, Karolinska Institutet, Sweden

The lecture will be focused on: Genetic bases for interindividual differences in drug metabolism and effects.  Important genetic and epigenetic factors determining adverse drug reactions.  The role of new regulatory RNA species for regulation of ADME genes.  Modification of histones and, in addition, expression of ncRNAs such as microRNAs.  The use of pharmacogenomic biomarkers for prediction of the outcome of drug therapy.  Use of epigenetic modifications for monitoring progress of e.g. tumor treatment. 


Coffee and Networking in Exhibiton Hall


An Improved Testing Strategy for the Prediction of Drug Induced Liver Injury
Juergen Borlak, Professor, Hannover Medical School, Germany

Drug-induced liver injury (DILI) is a leading cause of drug failures in clinical trials and a top reason for drug withdrawals after approval. Consequently, reliable prediction of DILI at an early drug discovery stage will reduce potential failures in subsequent drug development programs. In my presentation I will describe an integration of enabling technologies (High Content Screening, toxicogenomics and advanced cell culture methodologies)  with advanced bioinformatics/QSAR models to improve prediction for risk of DILI at early stages of drug discovery at lower experimental costs.


In Silico Structure-based Approach for ADMET Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolizing Enzymes
Maria Miteva, Research Director/Group Leader, University Paris Diderot, France

Computational protein structure-based approach was used to gain mechanistic insights from probing drug-like molecules binding to the metabolizing enzymes cytochrome P450 2D6 and sulfotransferases. The results suggest that structure-based ADMET approach is useful for prioritizing compounds and may be used to go 'beyond QSAR profiling' in order to assist decision-making in drug discovery.


Close of Conference

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