Thin-layer chromatography in quantitative structure-activity relationship studies

ABSTRACTThe 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 applicable in QSAR/QS...