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Advances in quantitative structure–activity relationship models of antimalarials

Importance of the field: Malaria still remains one of the deadliest infectious diseases having a tremendous morbidity and mortality impact in the developing world. Computational tools such as quantitative structure–activity relationship (QSAR) studies help medicinal chemists to understand the consistent relationship between antimalarial activity and molecular properties, and design new potent and selective ligands that may act on different classes of antimalarial drug targets so that these compounds may eventually be synthesized and assayed. Area covered in this review: In the present review, we focus on the current knowledge of QSARs and pharmacophore models of different classes of antimalarial drugs. In this context, we also review the reported docking studies of antimalarial compounds acting on different targets to explore the interaction pattern at the molecular level. What the reader will gain: The reader will gain an overview of advances of QSAR and related theoretical models of antimalarial drug compounds. Take home message: This review infers that most of the reported QSAR models are analog based QSARs with a limited applicability domain, but QSAR models based on diverse chemical structures acting on a particular target have been reported in very few cases.