Applicability domain

Applicability domain refers to the range of conditions or circumstances in which a model or principle can be applied effectively. It is used to determine whether a chemical or substance is suitable for a particular model or principle by checking if it falls within the range of conditions for which the model is applicable.From: Practical Toxicology [2017], In silico QSAR modeling to predict the safe use of antibiotics during pregnancy [2023]

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Published in David Woolley, Adam Woolley, Practical Toxicology, 2017

David Woolley, Adam Woolley

One of the most important aspects of these principles is the domain of applicability or applicability domain. Each (Q)SAR is built from a specific set of empirical results, be it from mutagenicity, skin sensitization, or neurotoxicity, as a training set. If a test substance lies outside of (Q)SAR’s applicability domain, then the results generated are of low reliability, and the model is not applicable to the test compound. Furthermore, such a prediction may not be accepted by the regulator.

In silico QSAR modeling to predict the safe use of antibiotics during pregnancy

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Published in Drug and Chemical Toxicology, 2023

Feyza Kelleci Çelik, Gül Karaduman

A defined applicability domain of a QSAR model is a necessary principle for the validation of QSAR models according to the OECD’s guidelines (OECD 2007). The applicability domain refers to the need to define the scope and boundaries of a model based on the information in the QSAR model generated from the training set. The purpose of the applicability domain is to determine the applied range of models and check whether the chemical to be tested is suitable for the model. In this study, we determined the applicability domain of the models by chemical diversity. We employed chemical space and the Tanimoto similarity index to examine chemical diversity to build a reliable predictive QSAR model.

Applicability domain

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In silico QSAR modeling to predict the safe use of antibiotics during pregnancy