La modélisation QSAR

Abstract : Structure Activity Relationships are computational techniques used to predict biological activities such as toxicological effects. They are based on the “structure-function” paradigm according to which the biological effect of a molecule can be explained quantitatively (QSAR models) or qualitatively (SAR models) by considering the spatial arrangement of the atoms that constitute a molecule. These computer-based models can be used in the framework of the REACh regulation to predict toxic properties and to help in reducing the number of animal experiments. The regulatory acceptance of QSAR predictions is therefore a topic of intense interest both for industry and regulatory agencies. The expertise carried out at the INERIS highlighted the importance of validity and predictability assessment of QSAR models in order to support a correct application of their predictions within a regulatory context.
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Enrico Mombelli. La modélisation QSAR. Rapport Scientifique INERIS, 2008, 2007-2008, pp.36-37. ⟨ineris-01869194⟩

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