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.


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.


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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