Quantitative Structure–Activity Relationship

Quantitative Structure–Activity Relationship (QSAR), or Hubungan Kuantitatif Struktur dan Aktivitas (HKSA), is a computational approach in medicinal chemistry used to understand the relationship between the chemical structure of compounds and their biological activities. QSAR/HKSA plays a crucial role in the design of new compounds as it enables the prediction of activity prior to synthesis or biological testing. This review article discusses the fundamental concepts of QSAR/HKSA, the use of theoretical descriptors, physicochemical property calculations, modeling, validation, and model analysis to support compound design. With valid modeling, QSAR can help reduce costs and time in drug discovery while enhancing rationality in the development of potential compounds. This review also highlights the challenges and future opportunities of QSAR/HKSA in supporting innovation in pharmacy and medicinal chemistry.