An Introduction to (Q)SAR with Respect to Regulatory Submissions
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(Q)SAR ((quantitative or qualitative) structure-activity relationships) methodologies are used to predict physical and biological properties of small molecules. These methods are used to support pharmaceutical research and regulatory submissions. Primarily, (Q)SARs are used to predict the activity of untested chemicals based on structurally related compounds with known activity. The term (Q)SAR is often used to refer to predictive models, especially computer-based models; however, in reality (Q)SAR encompasses a wide variety of computerized (i.e., in silico) and non-computerized tools and approaches. As a tool, (Q)SAR is accepted internationally for predicting mutagenicity; however, its applicability for predicting additional endpoints (e.g., skin sensitization or hepatotoxicity) is still an active debate topic, particularly debates about the acceptability of the (Q)SAR models for additional endpoints and how they are either explained or interpreted. After discussing the basics of (Q)SAR, we relate (Q)SAR methodologies to inexpensive and practical applications.
Keywords(Q)SAR ICH M7 Mutagenicity Structural alerts DEREK Leadscope Cramer classifications
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