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Perspective: the benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions

This perspective, brought to MedChemNet members by Future Medicinal Chemistry, discusses the development of in silico approaches and methods to utilize big data in small molecule development.

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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


Read the full article here.  

Zloh M and Kirton SB. The benefits of in silico modeling to identify possible small-molecule drugs and their off target interations. Fut Med Chem. 10(4) 423–432 (2018)

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Future Medicinal Chemistry

Journal, Future Science Group

Future Medicinal Chemistry provides a monthly point of access to commentary and debate for this ever-expanding and diversifying community. The journal showcases milestones in pharmaceutical R&D and features expert analysis of emerging research – from the identification of targets, through to the discovery, design, synthesis and evaluation of bioactive agents.

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