Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies
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 use...
| Authors: | , , , , |
|---|---|
| Format: | article |
| Status: | Versión aceptada para publicación |
| Publication Date: | 2019 |
| Country: | España |
| Institution: | Universidad de Barcelona |
| Repository: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/165738 |
| Online Access: | https://hdl.handle.net/2445/165738 |
| Access Level: | Open access |
| Keyword: | Lipofília Solvatació Disseny de medicaments Lligands (Bioquímica) Relacions estructura-activitat (Bioquímica) Lipophilicity Solvation Drug design Ligands (Biochemistry) Structure-activity relationships (Biochemistry) |
| Summary: | 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. |
|---|