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Review
. 2018 Feb;10(4):423-432.
doi: 10.4155/fmc-2017-0151. Epub 2018 Jan 30.

The Benefits of in Silico Modeling to Identify Possible Small-Molecule Drugs and Their Off-Target Interactions

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Review

The Benefits of in Silico Modeling to Identify Possible Small-Molecule Drugs and Their Off-Target Interactions

Mire Zloh et al. Future Med Chem. .

Abstract

The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.

Keywords: computer-aided drug design; molecular docking; off-target interactions; target fishing.

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