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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.

Original languageEnglish
Pages (from-to)423–432
Number of pages10
JournalFuture Medicinal Chemistry
Issue number4
Early online date30 Jan 2018
Publication statusPublished - 1 Feb 2018


  • computer-aided drug design
  • molecular docking
  • off-target interactions
  • target fishing


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