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Judith Madden has many years’ experience in the development of in silico models to predict biological activity of drugs and drug-like molecules. She has worked in the School of Pharmacy and Chemistry at Liverpool John Moores University, England, since 1998, where she is currently employed as a Senior Lecturer in Pharmaceutical and Chemical Sciences. Her research interests are centred around the use of in silico models, in particular (Quantitative) Structure Activity Relationships ((Q)SARs), to predict pharmacokinetic, pharmacodynamic and toxicological properties of drugs from chemical structure. She is involved in several multinational European Union Framework Projects in the area of predictive (reproductive) toxicology (ReProTect Integrated Project) and the use of QSARs and in silico methods to predict harmful effects of chemicals, of relevance to the forthcoming REACH legislation (CAESAR Scientific Support Action and OSIRIS Integrated Project). She has a number of publications in the area of in silico ADMET, including recent review papers on the structure-based prediction of drug metabolism and in silico ADMET approaches. Before obtaining her tenured academic position she was awarded a post-doctoral research fellowship at the University of Manchester, England (1995-1998) in the field of developing physiologically-based pharmacokinetic models. Prior to that she obtained her PhD in QSAR for Drug Design from Liverpool John Moores University in 1995 and a B.Sc. (Dual Hons) in Pharmacology and Chemistry from the University of Sheffield, England in 1991.
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QSAR Validation Criteria and Concepts
Judith Madden (School of Pharmacy and Chemistry, Liverpool John Moores University)
For confidence to be assigned to a predictive approach in toxicology, there must be assessment of the robustness and accuracy of a model. The OECD Principles for the Validation of (Q)SARs and associated guidance have been developed precisely for this purpose. These principles provide a framework to verify, characterise, evaluate and possibly validate (Q)SARs and predictive toxicology approaches. In this workshop an introduction will be given to the concepts of QSAR assessment. The group will perform a variety of exercises based on the OECD validation criteria. Concepts will be presented to characterise various in silico toxicology approaches. The relevance of these approaches, originally designed for REACH endpoints, to a broader context such as pharmaceuticals, will be illustrated.
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