Journal
FUTURE MEDICINAL CHEMISTRY
Volume 11, Issue 10, Pages 1177-1193Publisher
FUTURE SCI LTD
DOI: 10.4155/fmc-2018-0435
Keywords
3D-QSAR; continuum solvation models; hydrophobic pharmacophore; lipophilicity; quantum mechanical-derived descriptors
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Funding
- Ministerio de Economia y Competitividad [MINECO: SAF2017-88107-R, DI-14-06634, MDM-2017-0767]
- Generalitat de Catalunya [2017SGR1746, 2015-DI-052]
- Consorci de Serveis Universitaris de Catalunya (CSUC)
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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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