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Quantitative Structure Activity Relationships: An overview

Quantitative Structure Activity Relationships: An overviewPrachi PradeepOak Ridge Institute for Science and Education Research Participant National Center for Computational Toxicology Environmental Protection AgencyDisclaimer: The views expressed in this presentation are those of the authors and do not necessarily reflect the views or polici es of the EPAM otivation: Current status and prospects of QSAR Modeling in Medical Devices CommunityQSAR: DefinitionStructure- Activity Relationship (SAR) is an approach to find qualitative relationships between chemical Structure and their biological activityQuantitative Structure Activity Relationship (QSAR) modelsare theoretical models that relate a Quantitative measure of chemical Structure to a physical property, or a biological activityPrinciple: Structurally similar chemicals are likely to have similar physicochemical and biological propertiesQSAR models are of th

Consortium of 34 countries OECD - Organisation for Economic Co-operation and Development (Established 1961) OECD Principles for the Validation of (Q)SARs (2004)1 • A defined endpoint • An unambiguous algorithm • A defined domain of applicability • Appropriate measures of goodness-of-fit, robustness and predictivity

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