Title: Pharmacophore modeling: advances, limitations, and current utility in drug discovery
Authors: Qing, Xiaoyu
Lee, Xiao Yin
De Raeymaecker, Joren
Tame, Jeremy RH
Zhang, Kam YJ
De Maeyer, Marc
Voet, Arnout
Issue Date: 2014
Publisher: Dovepress
Series Title: Journal of Receptor, Ligand and Channel Research vol:7 pages:81-92
Abstract: Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug design. The concept of the pharmacophore has been widely applied to the rational design of novel drugs. In this paper, we review the computational implementation of this concept and its common usage in the drug discovery process. Pharmacophores can be used to represent and identify molecules on a 2D or 3D level by schematically depicting the key elements of molecular recognition. The most common application of pharmacophores is virtual screen- ing, and different strategies are possible depending on the prior knowledge. However, the pharmacophore concept is also useful for ADME-tox modeling, side effect, and off-target prediction as well as target identification. Furthermore, pharmacophores are often combined with molecular docking simulations to improve virtual screening. We conclude this review by summarizing the new areas where significant progress may be expected through the application of pharmacophore modeling; these include protein–protein interaction inhibitors and protein design.
Publication status: published
KU Leuven publication type: RE
Appears in Collections:Biochemistry, Molecular and Structural Biology Section

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