Identifying Applicability Domains for Quantitative Structure Property Relationships
نویسندگان
چکیده
Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compound satisfies these requirements simple linear QSPR, with one or two descriptors are shown to predict the property within experimental error level. The method presented can also identify the cases where lack of experimental data can prevent derivation of a reliable QSPR.
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