Molecular dynamics-driven drug discovery: leaping forward with confidence

Aravindhan Ganesan, Michelle L. Coote, Khaled Barakat

Research output: Contribution to journalReview articlepeer-review

174 Citations (Scopus)


Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising lead compounds for clinical testing. The past decade has witnessed tremendous growth in computational capabilities that enable in silico approaches to expedite drug discovery processes. Molecular dynamics (MD) has become a particularly important tool in drug design and discovery. From classical MD methods to more sophisticated hybrid classical/quantum mechanical (QM) approaches, MD simulations are now able to offer extraordinary insights into ligand–receptor interactions. In this review, we discuss how the applications of MD approaches are significantly transforming current drug discovery and development efforts.

Original languageEnglish
Pages (from-to)249-269
Number of pages21
JournalDrug Discovery Today
Issue number2
Publication statusPublished - Feb 2017
Externally publishedYes


  • Molecular dynamics
  • Drug design
  • In silico modeling


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