Robust Theoretical Models in Medicinal Chemistry

Quantitative Structure-Activity Relationships (QSAR) represent a concerted effort to establish correlations between structural or property descriptors of compounds and their respective activities. These physicochemical descriptors encompass a wide array of parameters, accounting for hydrophobicity, topology, electronic properties, and steric effects, and can be determined empirically or, more recently, through advanced computational methods. The activities considered in QSAR span chemical measurements and biological assays, making this approach a versatile tool applicable across various scientific domains. Currently, QSAR finds extensive use in diverse disciplines, prominently in drug design and environmental risk assessment. Robust Theoretical Models in Medicinal Chemistry: QSAR, Artificial Intelligence, Machine Learning, and Deep Learning serves as a valuable resource with applications extending into multiple knowledge domains. The meticulous construction of a robust model holds significance not only in drug discovery but also in engineering, chemistry, pharmaceutical, and food-related research, illustrating the broad spectrum of fields where QSAR methodologies can be instrumental.