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Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies
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The pharmacophore concept is a fundamental cornerstone in drug discovery, playing a critical role in determining the success of in silico techniques, such as virtual screening and 3D-QSAR studies. The reliability of these approaches is influenced by the quality of the physicochemical descriptors used to characterize the chemical entities. In this context, a pivotal role is exerted by lipophilicity, which is a major contribution to host-guest interaction and ligand binding affinity. Several approaches have been undertaken to account for the descriptive and predictive capabilities of lipophilicity in 3D-QSAR modeling. Recent efforts encode the use of quantum mechanical-based descriptors derived from continuum solvation models, which open novel avenues for gaining insight into structure-activity relationships studies.
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GINEX, Tiziana, et al. Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies. Future Medicinal Chemistry. 2019. Vol. 11, num. 10, pags. 1177-1193. ISSN 1756-8919. [consulted: 27 of May of 2026]. Available at: https://hdl.handle.net/2445/165738