Thin-layer chromatography in quantitative structure-activity relationship studies
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The methods of correlating molecular structure of substances expressed as descriptors, to their biological activity are commonly denoted as Quantitative Structure-Activity Relationships (QSARs). This concept, typically applied in drug discovery processes, is also widely used for correlation of molecular structure and physicochemical properties of solutes in so-called quantitative structure-property relationship (QSPR) studies, as well as for explanation of chromatographic behavior, i.e., separation mechanisms of analytes, where is termed as quantitative structure-retention relationship (QSRR). Mathematical expressions of structural characteristics of substances, named as molecular descriptors, can be calculated by various computational techniques or experimentally determined by different analytical methods. Thin-layer chromatography as a rapid, sensitive, and economical liquid chromatographic method has been widely used for determination of various chromatographic descriptors applicabl...e in QSAR/QSPR studies. An overview of recently published papers dealing with this concept is presented. [GRAPHICS] .
Keywords:Molecular descriptors / quantitative structure-activity / property relationships / statistical evaluation / thin-layer chromatography
Source:Journal of Liquid Chromatography & Related Technologies, 2018, 41, 6, 272-281
- Taylor & Francis Inc, Philadelphia