Quantitative Structure and Activity Relationship (QSAR) Modeling and Analysis and Design of New Compounds

Quantitative Structure-Activity Relationship (QSAR) is a computational approach that quantifies the relationship between molecular structure and biological activity or physicochemical properties. This method plays a crucial role in drug discovery, in silico toxicology, and materials design. This review article discusses the basic concepts of QSAR/QSAR, theoretical descriptor categories, chemical-physical property calculation techniques, modeling methods including machine learning techniques, validation strategies and application domain definition, and how QSAR results can be used for the design of new, safer and more effective compounds.