Quantitative Structure Activity Relationships: An overview
Citation:
Pradeep, P. Quantitative Structure Activity Relationships: An overview. Presented at Medical Device and Combination Product Specialty Section Webinar, RTP, NC, November 14, 2017. https://doi.org/10.23645/epacomptox.6856775
Impact/Purpose:
Presentation at an SOT specialty section webinar on an Overview of Quantitative Structure Activity Relationships
Description:
Chemical risk assessment of the toxic effects posed by xenobiotics is often limited by the lack of experimental toxicology data on a large number of diverse chemicals. In the absence of experimental data, data gap filling techniques such as quantitative structure activity relationship (QSAR) models are commonly used to predict hazard. QSARs are theoretical models that relate a quantitative measure of chemical structure to a physical property or a biological effect. QSAR tools are widely accepted as a faster alternative to time-consuming clinical and animal testing methods for regulatory risk assessment of xenobiotics. The reliability of a QSAR model depends on the quality and quantity of experimental training data and the applicability domain of the models. This talk describes the basics concepts and best practices in QSAR modeling, principles associated with validation of QSAR models, summary of available QSAR tools, limitations and challenges in the acceptance of QSAR models within a regulatory framework, and the current status and prospects of QSAR modeling methods in the medical devices community. Disclaimer: The views expressed in this paper are those of the authors and do not necessarily reflect the views or policies of the U.S. Environmental Protection Agency. Mention of trade names or commercial products does not constitute endorsement or recommendation for use.
URLs/Downloads:
DOI: Quantitative Structure Activity Relationships: An overview
BASICS_OF_QSAR-PPRADEEP_FINAL_V2.PDF (PDF, NA pp, 1350.764 KB, about PDF)